3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile

C24H26ClN7O2S — CID 171837066

About 3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile

3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile (PubChem CID 171837066) has the molecular formula C24H26ClN7O2S and a molecular weight of 512.04 g/mol. Its IUPAC name is 3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile
• PubChem CID: 171837066
• Molecular Formula: C24H26ClN7O2S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.16
• IUPAC Name: 3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5ncn(CCC#N)c(=O)c5c4Cl)cn3)CC2)[C@@H]1N
• InChI: InChI=1S/C24H26ClN7O2S/c1-15-22(27)24(13-34-15)5-9-31(10-6-24)18-11-29-19(12-28-18)35-17-4-3-16-20(21(17)25)23(33)32(14-30-16)8-2-7-26/h3-4,11-12,14-15,22H,2,5-6,8-10,13,27H2,1H3/t15-,22+/m0/s1
• InChIKey: RDHLUXVDUKPUFF-OYHNWAKOSA-N
• XLogP: 3.24
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile?

The IUPAC name of 3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile (CID 171837066) is 3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile.

What is the SMILES notation for 3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile?

The canonical SMILES for 3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5ncn(CCC#N)c(=O)c5c4Cl)cn3)CC2)[C@@H]1N.

What is the InChIKey of 3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile?

The InChIKey is RDHLUXVDUKPUFF-OYHNWAKOSA-N. The full InChI is InChI=1S/C24H26ClN7O2S/c1-15-22(27)24(13-34-15)5-9-31(10-6-24)18-11-29-19(12-28-18)35-17-4-3-16-20(21(17)25)23(33)32(14-30-16)8-2-7-26/h3-4,11-12,14-15,22H,2,5-6,8-10,13,27H2,1H3/t15-,22+/m0/s1.

What are the key properties of 3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile?

3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile has a molecular weight of 512.04 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile is sourced from PubChem (CID 171837066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).