4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C25H29ClF3N5O4 — CID 138320062

IUPAC4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@@H](Oc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCC(C)(O)CC2)c2c(Cl)c[nH]c2n1)C(F)(F)F
InChIInChI=1S/C25H29ClF3N5O4/c1-13(25(27,28)29)37-18-11-14(22(35)34(3)4)5-6-17(18)31-23-32-20-19(16(26)12-30-20)21(33-23)38-15-7-9-24(2,36)10-8-15/h5-6,11-13,15,36H,7-10H2,1-4H3,(H2,30,31,32,33)/t13-,15?,24?/m1/s1
InChIKeyIUWWRSQCDUQDEZ-QYMSDJBWSA-N
MW555.99 g/mol
LogP5.46
Rot. Bonds7

About 4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 138320062) has the molecular formula C25H29ClF3N5O4 and a molecular weight of 555.99 g/mol. Its IUPAC name is 4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID138320062
Molecular FormulaC25H29ClF3N5O4
Molecular Weight555.99 g/mol
Exact Mass555.19
IUPAC Name4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@@H](Oc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCC(C)(O)CC2)c2c(Cl)c[nH]c2n1)C(F)(F)F
InChIInChI=1S/C25H29ClF3N5O4/c1-13(25(27,28)29)37-18-11-14(22(35)34(3)4)5-6-17(18)31-23-32-20-19(16(26)12-30-20)21(33-23)38-15-7-9-24(2,36)10-8-15/h5-6,11-13,15,36H,7-10H2,1-4H3,(H2,30,31,32,33)/t13-,15?,24?/m1/s1
InChIKeyIUWWRSQCDUQDEZ-QYMSDJBWSA-N
XLogP5.46
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.99
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide with MolForge

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Related Compounds

4-(4-(cyclopentyloxy)-5-(4-(methylcarbamoyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-3-methoxy-N-methylbenzamide
CID 77846902
(4-((5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanone
CID 112499966
[3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286391
4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155907519
4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 155521798
3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155536065
4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 155554448
4-[(4-cyclopentyloxy-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxy-N-methylbenzamide
CID 77846657
4-[[4-cyclopentyloxy-5-[3-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 117881275
4-[[4-cyclopentyloxy-5-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 117881276
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
4-(4-(cyclopentyloxy)-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-3-methoxy-N-methylbenzamide
CID 117882721

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 138320062) is 4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for 4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@@H](Oc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCC(C)(O)CC2)c2c(Cl)c[nH]c2n1)C(F)(F)F.
What is the InChIKey of 4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is IUWWRSQCDUQDEZ-QYMSDJBWSA-N. The full InChI is InChI=1S/C25H29ClF3N5O4/c1-13(25(27,28)29)37-18-11-14(22(35)34(3)4)5-6-17(18)31-23-32-20-19(16(26)12-30-20)21(33-23)38-15-7-9-24(2,36)10-8-15/h5-6,11-13,15,36H,7-10H2,1-4H3,(H2,30,31,32,33)/t13-,15?,24?/m1/s1.
What are the key properties of 4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 555.99 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 138320062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).