1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide

C27H31ClN10O2 — CID 135386703

About 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide

1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 135386703) has the molecular formula C27H31ClN10O2 and a molecular weight of 563.07 g/mol. Its IUPAC name is 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
• PubChem CID: 135386703
• Molecular Formula: C27H31ClN10O2
• Molecular Weight: 563.07 g/mol
• Exact Mass: 562.23
• IUPAC Name: 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
• SMILES: CC(Nc1nc(=O)n(C)c2ccc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc12)c1ncccn1
• InChI: InChI=1S/C27H31ClN10O2/c1-16(22-29-10-5-11-30-22)32-23-19-14-18(6-7-21(19)37(4)27(40)35-23)33-24-20(28)15-31-26(34-24)38-12-8-17(9-13-38)25(39)36(2)3/h5-7,10-11,14-17H,8-9,12-13H2,1-4H3,(H,31,33,34)(H,32,35,40)
• InChIKey: SAZDNSOEQWGPKM-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 134.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.07
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?

The IUPAC name of 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 135386703) is 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?

The canonical SMILES for 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide is CC(Nc1nc(=O)n(C)c2ccc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc12)c1ncccn1.

What is the InChIKey of 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?

The InChIKey is SAZDNSOEQWGPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN10O2/c1-16(22-29-10-5-11-30-22)32-23-19-14-18(6-7-21(19)37(4)27(40)35-23)33-24-20(28)15-31-26(34-24)38-12-8-17(9-13-38)25(39)36(2)3/h5-7,10-11,14-17H,8-9,12-13H2,1-4H3,(H,31,33,34)(H,32,35,40).

What are the key properties of 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?

1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 563.07 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinazolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 135386703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).