8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one

C27H27ClN10O — CID 174161120

About 8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one

8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one (PubChem CID 174161120) has the molecular formula C27H27ClN10O and a molecular weight of 543.04 g/mol. Its IUPAC name is 8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one.

Molecular Properties

• Compound Name: 8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
• PubChem CID: 174161120
• Molecular Formula: C27H27ClN10O
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.21
• IUPAC Name: 8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
• SMILES: CC(Nc1cc(=O)n(C)c2c(Nc3nc(N4CCc5cnn(C)c5C4)ncc3Cl)cccc12)c1ncccn1
• InChI: InChI=1S/C27H27ClN10O/c1-16(25-29-9-5-10-30-25)33-21-12-23(39)36(2)24-18(21)6-4-7-20(24)34-26-19(28)14-31-27(35-26)38-11-8-17-13-32-37(3)22(17)15-38/h4-7,9-10,12-14,16,33H,8,11,15H2,1-3H3,(H,31,34,35)
• InChIKey: VFIPEDNEPQIYCP-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?

The IUPAC name of 8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one (CID 174161120) is 8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one.

What is the SMILES notation for 8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?

The canonical SMILES for 8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one is CC(Nc1cc(=O)n(C)c2c(Nc3nc(N4CCc5cnn(C)c5C4)ncc3Cl)cccc12)c1ncccn1.

What is the InChIKey of 8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?

The InChIKey is VFIPEDNEPQIYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN10O/c1-16(25-29-9-5-10-30-25)33-21-12-23(39)36(2)24-18(21)6-4-7-20(24)34-26-19(28)14-31-27(35-26)38-11-8-17-13-32-37(3)22(17)15-38/h4-7,9-10,12-14,16,33H,8,11,15H2,1-3H3,(H,31,34,35).

What are the key properties of 8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?

8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one has a molecular weight of 543.04 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one is sourced from PubChem (CID 174161120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).