6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one

C30H27ClN8OS — CID 171722759

About 6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one

6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one (PubChem CID 171722759) has the molecular formula C30H27ClN8OS and a molecular weight of 583.12 g/mol. Its IUPAC name is 6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one
• PubChem CID: 171722759
• Molecular Formula: C30H27ClN8OS
• Molecular Weight: 583.12 g/mol
• Exact Mass: 582.17
• IUPAC Name: 6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one
• SMILES: N[C@H]1c2cccnc2CC12CCN(c1cnc(Sc3ccc4ncn(Cc5ccccn5)c(=O)c4c3Cl)cn1)CC2
• InChI: InChI=1S/C30H27ClN8OS/c31-27-23(7-6-21-26(27)29(40)39(18-37-21)17-19-4-1-2-10-33-19)41-25-16-35-24(15-36-25)38-12-8-30(9-13-38)14-22-20(28(30)32)5-3-11-34-22/h1-7,10-11,15-16,18,28H,8-9,12-14,17,32H2/t28-/m0/s1
• InChIKey: ZMCZMKKZCUDNIJ-NDEPHWFRSA-N
• XLogP: 4.67
• TPSA: 115.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.12
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one?

The IUPAC name of 6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one (CID 171722759) is 6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one.

What is the SMILES notation for 6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one?

The canonical SMILES for 6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one is N[C@H]1c2cccnc2CC12CCN(c1cnc(Sc3ccc4ncn(Cc5ccccn5)c(=O)c4c3Cl)cn1)CC2.

What is the InChIKey of 6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one?

The InChIKey is ZMCZMKKZCUDNIJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H27ClN8OS/c31-27-23(7-6-21-26(27)29(40)39(18-37-21)17-19-4-1-2-10-33-19)41-25-16-35-24(15-36-25)38-12-8-30(9-13-38)14-22-20(28(30)32)5-3-11-34-22/h1-7,10-11,15-16,18,28H,8-9,12-14,17,32H2/t28-/m0/s1.

What are the key properties of 6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one?

6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one has a molecular weight of 583.12 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 171722759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).