6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one

C27H29ClN8O2 — CID 156571026

About 6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one

6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one (PubChem CID 156571026) has the molecular formula C27H29ClN8O2 and a molecular weight of 533.04 g/mol. Its IUPAC name is 6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one
• PubChem CID: 156571026
• Molecular Formula: C27H29ClN8O2
• Molecular Weight: 533.04 g/mol
• Exact Mass: 532.21
• IUPAC Name: 6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one
• SMILES: C[C@H](Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CC5(CCOCC5)C4)ncc3Cl)cc12)c1ncccn1
• InChI: InChI=1S/C27H29ClN8O2/c1-17(24-29-8-3-9-30-24)32-21-13-23(37)35(2)22-5-4-18(12-19(21)22)33-25-20(28)14-31-26(34-25)36-15-27(16-36)6-10-38-11-7-27/h3-5,8-9,12-14,17,32H,6-7,10-11,15-16H2,1-2H3,(H,31,33,34)/t17-/m0/s1
• InChIKey: BCDNLTLFIMGZTO-KRWDZBQOSA-N
• XLogP: 4.31
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.04
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one?

The IUPAC name of 6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one (CID 156571026) is 6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one.

What is the SMILES notation for 6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one?

The canonical SMILES for 6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one is C[C@H](Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CC5(CCOCC5)C4)ncc3Cl)cc12)c1ncccn1.

What is the InChIKey of 6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one?

The InChIKey is BCDNLTLFIMGZTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29ClN8O2/c1-17(24-29-8-3-9-30-24)32-21-13-23(37)35(2)22-5-4-18(12-19(21)22)33-25-20(28)14-31-26(34-25)36-15-27(16-36)6-10-38-11-7-27/h3-5,8-9,12-14,17,32H,6-7,10-11,15-16H2,1-2H3,(H,31,33,34)/t17-/m0/s1.

What are the key properties of 6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one?

6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one has a molecular weight of 533.04 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one is sourced from PubChem (CID 156571026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).