4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide

C88H88F2N18O14 — CID 158877003

IUPAC4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
SMILESC=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC5COC5)cc4OC)nc(OC4CC(F)(F)C4)c23)cc1.C=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC5COC5)cc4OC)nc(OC4CC4)c23)cc1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(O[C@H]2CCOC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
InChIInChI=1S/C30H30F2N6O4.C29H28N6O6.C29H30N6O4/c1-16(33-2)17-4-6-18(7-5-17)22-13-34-26-25(22)28(42-21-11-30(31,32)12-21)38-29(37-26)36-23-9-8-19(10-24(23)40-3)27(39)35-20-14-41-15-20;1-15-31-22-5-3-16(9-24(22)40-15)20-11-30-26-25(20)28(41-19-7-8-38-14-19)35-29(34-26)33-21-6-4-17(10-23(21)37-2)27(36)32-18-12-39-13-18;1-16(30-2)17-4-6-18(7-5-17)22-13-31-26-25(22)28(39-21-9-10-21)35-29(34-26)33-23-11-8-19(12-24(23)37-3)27(36)32-20-14-38-15-20/h4-10,13,20-21,33H,1,11-12,14-15H2,2-3H3,(H,35,39)(H2,34,36,37,38);3-6,9-11,18-19H,7-8,12-14H2,1-2H3,(H,32,36)(H2,30,33,34,35);4-8,11-13,20-21,30H,1,9-10,14-15H2,2-3H3,(H,32,36)(H2,31,33,34,35)/t;19-;/m.0./s1
InChIKeyJCOHASNKAVCNBO-HWTJPJCCSA-N
MW1659.78 g/mol
LogP13.23
Rot. Bonds28

About 4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide

4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide (PubChem CID 158877003) has the molecular formula C88H88F2N18O14 and a molecular weight of 1659.78 g/mol. Its IUPAC name is 4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
PubChem CID158877003
Molecular FormulaC88H88F2N18O14
Molecular Weight1659.78 g/mol
Exact Mass1658.67
IUPAC Name4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
SMILESC=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC5COC5)cc4OC)nc(OC4CC(F)(F)C4)c23)cc1.C=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC5COC5)cc4OC)nc(OC4CC4)c23)cc1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(O[C@H]2CCOC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
InChIInChI=1S/C30H30F2N6O4.C29H28N6O6.C29H30N6O4/c1-16(33-2)17-4-6-18(7-5-17)22-13-34-26-25(22)28(42-21-11-30(31,32)12-21)38-29(37-26)36-23-9-8-19(10-24(23)40-3)27(39)35-20-14-41-15-20;1-15-31-22-5-3-16(9-24(22)40-15)20-11-30-26-25(20)28(41-19-7-8-38-14-19)35-29(34-26)33-21-6-4-17(10-23(21)37-2)27(36)32-18-12-39-13-18;1-16(30-2)17-4-6-18(7-5-17)22-13-31-26-25(22)28(39-21-9-10-21)35-29(34-26)33-23-11-8-19(12-24(23)37-3)27(36)32-20-14-38-15-20/h4-10,13,20-21,33H,1,11-12,14-15H2,2-3H3,(H,35,39)(H2,34,36,37,38);3-6,9-11,18-19H,7-8,12-14H2,1-2H3,(H,32,36)(H2,30,33,34,35);4-8,11-13,20-21,30H,1,9-10,14-15H2,2-3H3,(H,32,36)(H2,31,33,34,35)/t;19-;/m.0./s1
InChIKeyJCOHASNKAVCNBO-HWTJPJCCSA-N
XLogP13.23
TPSA390.49 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001659.78
LogP ≤ 513.23
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Analyze 4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide with MolForge

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Related Compounds

4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 90285039
4-((4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxy-N-methylbenzamide
CID 117881270
4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 77846987
4-(4-cyclopropoxy-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-3-methoxy-N-methylbenzamide
CID 90285254
3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 90286707
4-((4-(Cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2-yl)amino)-3-methoxy-N-(oxetan-3-yl)benzamide
CID 90293195
3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 90293201
3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 117881309
4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 117881310
[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 117881316
4-[[4-(2-hydroxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 117881351
4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 117881381

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?
The IUPAC name of 4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide (CID 158877003) is 4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide is C=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC5COC5)cc4OC)nc(OC4CC(F)(F)C4)c23)cc1.C=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC5COC5)cc4OC)nc(OC4CC4)c23)cc1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(O[C@H]2CCOC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.
What is the InChIKey of 4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?
The InChIKey is JCOHASNKAVCNBO-HWTJPJCCSA-N. The full InChI is InChI=1S/C30H30F2N6O4.C29H28N6O6.C29H30N6O4/c1-16(33-2)17-4-6-18(7-5-17)22-13-34-26-25(22)28(42-21-11-30(31,32)12-21)38-29(37-26)36-23-9-8-19(10-24(23)40-3)27(39)35-20-14-41-15-20;1-15-31-22-5-3-16(9-24(22)40-15)20-11-30-26-25(20)28(41-19-7-8-38-14-19)35-29(34-26)33-21-6-4-17(10-23(21)37-2)27(36)32-18-12-39-13-18;1-16(30-2)17-4-6-18(7-5-17)22-13-31-26-25(22)28(39-21-9-10-21)35-29(34-26)33-23-11-8-19(12-24(23)37-3)27(36)32-20-14-38-15-20/h4-10,13,20-21,33H,1,11-12,14-15H2,2-3H3,(H,35,39)(H2,34,36,37,38);3-6,9-11,18-19H,7-8,12-14H2,1-2H3,(H,32,36)(H2,30,33,34,35);4-8,11-13,20-21,30H,1,9-10,14-15H2,2-3H3,(H,32,36)(H2,31,33,34,35)/t;19-;/m.0./s1.
What are the key properties of 4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide?
4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide has a molecular weight of 1659.78 g/mol, XLogP of 13.23, 28 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclopropyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-(3,3-difluorocyclobutyl)oxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 158877003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).