8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one

C27H29ClN12O — CID 176864590

About 8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one

8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one (PubChem CID 176864590) has the molecular formula C27H29ClN12O and a molecular weight of 573.07 g/mol. Its IUPAC name is 8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one
• PubChem CID: 176864590
• Molecular Formula: C27H29ClN12O
• Molecular Weight: 573.07 g/mol
• Exact Mass: 572.23
• IUPAC Name: 8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one
• SMILES: Cc1cnc(N2CCN(c3nc4c([C@@H](C)Nc5ccc(Cl)nc5-c5nn[nH]n5)cc(C)cc4c(=O)n3C)CC2)nc1
• InChI: InChI=1S/C27H29ClN12O/c1-15-11-18(17(3)31-20-5-6-21(28)32-23(20)24-34-36-37-35-24)22-19(12-15)25(41)38(4)27(33-22)40-9-7-39(8-10-40)26-29-13-16(2)14-30-26/h5-6,11-14,17,31H,7-10H2,1-4H3,(H,34,35,36,37)/t17-/m1/s1
• InChIKey: BPVHWSIOGSBQTA-QGZVFWFLSA-N
• XLogP: 3.07
• TPSA: 146.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.07
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one?

The IUPAC name of 8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one (CID 176864590) is 8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one.

What is the SMILES notation for 8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one?

The canonical SMILES for 8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one is Cc1cnc(N2CCN(c3nc4c([C@@H](C)Nc5ccc(Cl)nc5-c5nn[nH]n5)cc(C)cc4c(=O)n3C)CC2)nc1.

What is the InChIKey of 8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one?

The InChIKey is BPVHWSIOGSBQTA-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29ClN12O/c1-15-11-18(17(3)31-20-5-6-21(28)32-23(20)24-34-36-37-35-24)22-19(12-15)25(41)38(4)27(33-22)40-9-7-39(8-10-40)26-29-13-16(2)14-30-26/h5-6,11-14,17,31H,7-10H2,1-4H3,(H,34,35,36,37)/t17-/m1/s1.

What are the key properties of 8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one?

8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 573.07 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R)-1-[[6-chloro-2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 176864590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).