2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide

C27H31ClN6O4 — CID 175637232

IUPAC2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide
SMILESCOC1C=CC=C([C@@H](C)NC(=O)CN2Cc3ncc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C1
InChIInChI=1S/C27H31ClN6O4/c1-16(17-4-3-5-20(10-17)37-2)31-24(35)15-34-14-23-21(26(34)36)11-18(12-29-23)25-22(28)13-30-27(33-25)32-19-6-8-38-9-7-19/h3-5,11-13,16,19-20H,6-10,14-15H2,1-2H3,(H,31,35)(H,30,32,33)/t16-,20?/m1/s1
InChIKeyICDOFATWJWCYBA-QRIPLOBPSA-N
MW539.04 g/mol
LogP3.14
Rot. Bonds8

About 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide

2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide (PubChem CID 175637232) has the molecular formula C27H31ClN6O4 and a molecular weight of 539.04 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide
PubChem CID175637232
Molecular FormulaC27H31ClN6O4
Molecular Weight539.04 g/mol
Exact Mass538.21
IUPAC Name2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide
SMILESCOC1C=CC=C([C@@H](C)NC(=O)CN2Cc3ncc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C1
InChIInChI=1S/C27H31ClN6O4/c1-16(17-4-3-5-20(10-17)37-2)31-24(35)15-34-14-23-21(26(34)36)11-18(12-29-23)25-22(28)13-30-27(33-25)32-19-6-8-38-9-7-19/h3-5,11-13,16,19-20H,6-10,14-15H2,1-2H3,(H,31,35)(H,30,32,33)/t16-,20?/m1/s1
InChIKeyICDOFATWJWCYBA-QRIPLOBPSA-N
XLogP3.14
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.04
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide?
The IUPAC name of 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide (CID 175637232) is 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide is COC1C=CC=C([C@@H](C)NC(=O)CN2Cc3ncc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C1.
What is the InChIKey of 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide?
The InChIKey is ICDOFATWJWCYBA-QRIPLOBPSA-N. The full InChI is InChI=1S/C27H31ClN6O4/c1-16(17-4-3-5-20(10-17)37-2)31-24(35)15-34-14-23-21(26(34)36)11-18(12-29-23)25-22(28)13-30-27(33-25)32-19-6-8-38-9-7-19/h3-5,11-13,16,19-20H,6-10,14-15H2,1-2H3,(H,31,35)(H,30,32,33)/t16-,20?/m1/s1.
What are the key properties of 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide?
2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide has a molecular weight of 539.04 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-(5-methoxycyclohexa-1,3-dien-1-yl)ethyl]acetamide is sourced from PubChem (CID 175637232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).