4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide

C85H87N19O13 — CID 157187866

IUPAC4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(NC(C)=O)c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)NC(C)(C)CO)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc6c(c5)CNC6=O)nc(OC5CCCC5)c34)cc2o1
InChIInChI=1S/C31H34N6O5.C27H29N7O5.C27H24N6O3/c1-17-33-23-11-9-18(13-25(23)41-17)21-15-32-27-26(21)29(42-20-7-5-6-8-20)36-30(35-27)34-22-12-10-19(14-24(22)40-4)28(39)37-31(2,3)16-38;1-15(35)31-22-13-16(6-9-29-22)19-14-30-24-23(19)26(39-18-7-10-38-11-8-18)34-27(33-24)32-20-5-4-17(25(36)28-2)12-21(20)37-3;1-14-30-21-9-6-15(11-22(21)35-14)20-13-28-24-23(20)26(36-18-4-2-3-5-18)33-27(32-24)31-17-7-8-19-16(10-17)12-29-25(19)34/h9-15,20,38H,5-8,16H2,1-4H3,(H,37,39)(H2,32,34,35,36);4-6,9,12-14,18H,7-8,10-11H2,1-3H3,(H,28,36)(H,29,31,35)(H2,30,32,33,34);6-11,13,18H,2-5,12H2,1H3,(H,29,34)(H2,28,31,32,33)
InChIKeyAPIIFAZIHJQVJZ-UHFFFAOYSA-N
MW1582.75 g/mol
LogP14.68
Rot. Bonds22

About 4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide

4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide (PubChem CID 157187866) has the molecular formula C85H87N19O13 and a molecular weight of 1582.75 g/mol. Its IUPAC name is 4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide
PubChem CID157187866
Molecular FormulaC85H87N19O13
Molecular Weight1582.75 g/mol
Exact Mass1581.67
IUPAC Name4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(NC(C)=O)c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)NC(C)(C)CO)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc6c(c5)CNC6=O)nc(OC5CCCC5)c34)cc2o1
InChIInChI=1S/C31H34N6O5.C27H29N7O5.C27H24N6O3/c1-17-33-23-11-9-18(13-25(23)41-17)21-15-32-27-26(21)29(42-20-7-5-6-8-20)36-30(35-27)34-22-12-10-19(14-24(22)40-4)28(39)37-31(2,3)16-38;1-15(35)31-22-13-16(6-9-29-22)19-14-30-24-23(19)26(39-18-7-10-38-11-8-18)34-27(33-24)32-20-5-4-17(25(36)28-2)12-21(20)37-3;1-14-30-21-9-6-15(11-22(21)35-14)20-13-28-24-23(20)26(36-18-4-2-3-5-18)33-27(32-24)31-17-7-8-19-16(10-17)12-29-25(19)34/h9-15,20,38H,5-8,16H2,1-4H3,(H,37,39)(H2,32,34,35,36);4-6,9,12-14,18H,7-8,10-11H2,1-3H3,(H,28,36)(H,29,31,35)(H2,30,32,33,34);6-11,13,18H,2-5,12H2,1H3,(H,29,34)(H2,28,31,32,33)
InChIKeyAPIIFAZIHJQVJZ-UHFFFAOYSA-N
XLogP14.68
TPSA417.76 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001582.75
LogP ≤ 514.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Analyze 4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide
CID 117881317
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide?
The IUPAC name of 4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide (CID 157187866) is 4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide.
What is the SMILES notation for 4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide?
The canonical SMILES for 4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide is CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(NC(C)=O)c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)NC(C)(C)CO)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc6c(c5)CNC6=O)nc(OC5CCCC5)c34)cc2o1.
What is the InChIKey of 4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide?
The InChIKey is APIIFAZIHJQVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O5.C27H29N7O5.C27H24N6O3/c1-17-33-23-11-9-18(13-25(23)41-17)21-15-32-27-26(21)29(42-20-7-5-6-8-20)36-30(35-27)34-22-12-10-19(14-24(22)40-4)28(39)37-31(2,3)16-38;1-15(35)31-22-13-16(6-9-29-22)19-14-30-24-23(19)26(39-18-7-10-38-11-8-18)34-27(33-24)32-20-5-4-17(25(36)28-2)12-21(20)37-3;1-14-30-21-9-6-15(11-22(21)35-14)20-13-28-24-23(20)26(36-18-4-2-3-5-18)33-27(32-24)31-17-7-8-19-16(10-17)12-29-25(19)34/h9-15,20,38H,5-8,16H2,1-4H3,(H,37,39)(H2,32,34,35,36);4-6,9,12-14,18H,7-8,10-11H2,1-3H3,(H,28,36)(H,29,31,35)(H2,30,32,33,34);6-11,13,18H,2-5,12H2,1H3,(H,29,34)(H2,28,31,32,33).
What are the key properties of 4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide?
4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide has a molecular weight of 1582.75 g/mol, XLogP of 14.68, 22 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-acetamido-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;5-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide is sourced from PubChem (CID 157187866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).