2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]acetamide

C27H27ClF2N6O5 — CID 146201061

About 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]acetamide

2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]acetamide (PubChem CID 146201061) has the molecular formula C27H27ClF2N6O5 and a molecular weight of 589.00 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-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]acetamide
• PubChem CID: 146201061
• Molecular Formula: C27H27ClF2N6O5
• Molecular Weight: 589.00 g/mol
• Exact Mass: 588.17
• IUPAC Name: 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]acetamide
• SMILES: O=C(CN1Cc2ncc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NC(CO)c1cccc(OC(F)F)c1
• InChI: InChI=1S/C27H27ClF2N6O5/c28-20-11-32-27(33-17-4-6-40-7-5-17)35-24(20)16-9-19-21(31-10-16)12-36(25(19)39)13-23(38)34-22(14-37)15-2-1-3-18(8-15)41-26(29)30/h1-3,8-11,17,22,26,37H,4-7,12-14H2,(H,34,38)(H,32,33,35)
• InChIKey: UIESRGISMOOLFF-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 138.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.00
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]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-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]acetamide (CID 146201061) is 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]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-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]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-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]acetamide is O=C(CN1Cc2ncc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NC(CO)c1cccc(OC(F)F)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-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]acetamide?

The InChIKey is UIESRGISMOOLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N6O5/c28-20-11-32-27(33-17-4-6-40-7-5-17)35-24(20)16-9-19-21(31-10-16)12-36(25(19)39)13-23(38)34-22(14-37)15-2-1-3-18(8-15)41-26(29)30/h1-3,8-11,17,22,26,37H,4-7,12-14H2,(H,34,38)(H,32,33,35).

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-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]acetamide?

2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]acetamide has a molecular weight of 589.00 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]acetamide is sourced from PubChem (CID 146201061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).