4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide

C23H29N5O4 — CID 155521798

IUPAC4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCC(C)(O)CC2)c2cc[nH]c2n1
InChIInChI=1S/C23H29N5O4/c1-23(30)10-7-15(8-11-23)32-20-16-9-12-24-19(16)26-22(27-20)25-17-6-5-14(13-18(17)31-4)21(29)28(2)3/h5-6,9,12-13,15,30H,7-8,10-11H2,1-4H3,(H2,24,25,26,27)
InChIKeyHYVCWCBCAQETLO-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.48
Rot. Bonds6

About 4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide

4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide (PubChem CID 155521798) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
PubChem CID155521798
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCC(C)(O)CC2)c2cc[nH]c2n1
InChIInChI=1S/C23H29N5O4/c1-23(30)10-7-15(8-11-23)32-20-16-9-12-24-19(16)26-22(27-20)25-17-6-5-14(13-18(17)31-4)21(29)28(2)3/h5-6,9,12-13,15,30H,7-8,10-11H2,1-4H3,(H2,24,25,26,27)
InChIKeyHYVCWCBCAQETLO-UHFFFAOYSA-N
XLogP3.48
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide (CID 155521798) is 4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide is COc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCC(C)(O)CC2)c2cc[nH]c2n1.
What is the InChIKey of 4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The InChIKey is HYVCWCBCAQETLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-23(30)10-7-15(8-11-23)32-20-16-9-12-24-19(16)26-22(27-20)25-17-6-5-14(13-18(17)31-4)21(29)28(2)3/h5-6,9,12-13,15,30H,7-8,10-11H2,1-4H3,(H2,24,25,26,27).
What are the key properties of 4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide has a molecular weight of 439.52 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 155521798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).