4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine

C26H32ClN11OS — CID 175985928

About 4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine

4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine (PubChem CID 175985928) has the molecular formula C26H32ClN11OS and a molecular weight of 582.14 g/mol. Its IUPAC name is 4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine
• PubChem CID: 175985928
• Molecular Formula: C26H32ClN11OS
• Molecular Weight: 582.14 g/mol
• Exact Mass: 581.22
• IUPAC Name: 4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine
• SMILES: Cc1cc(NC2=NC(N)(c3nccc(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)cn4)c3Cl)C=CN2)n[nH]1
• InChI: InChI=1S/C26H32ClN11OS/c1-15-11-18(37-36-15)34-24-31-8-4-26(29,35-24)23-21(27)17(3-7-30-23)40-20-13-32-19(12-33-20)38-9-5-25(6-10-38)14-39-16(2)22(25)28/h3-4,7-8,11-13,16,22H,5-6,9-10,14,28-29H2,1-2H3,(H3,31,34,35,36,37)/t16-,22+,26?/m0/s1
• InChIKey: UKDMHZXBNHOMHS-PECFYUAGSA-N
• XLogP: 2.74
• TPSA: 168.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.14
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine?

The IUPAC name of 4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine (CID 175985928) is 4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine.

What is the SMILES notation for 4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine?

The canonical SMILES for 4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine is Cc1cc(NC2=NC(N)(c3nccc(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)cn4)c3Cl)C=CN2)n[nH]1.

What is the InChIKey of 4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine?

The InChIKey is UKDMHZXBNHOMHS-PECFYUAGSA-N. The full InChI is InChI=1S/C26H32ClN11OS/c1-15-11-18(37-36-15)34-24-31-8-4-26(29,35-24)23-21(27)17(3-7-30-23)40-20-13-32-19(12-33-20)38-9-5-25(6-10-38)14-39-16(2)22(25)28/h3-4,7-8,11-13,16,22H,5-6,9-10,14,28-29H2,1-2H3,(H3,31,34,35,36,37)/t16-,22+,26?/m0/s1.

What are the key properties of 4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine?

4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine has a molecular weight of 582.14 g/mol, XLogP of 2.74, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 175985928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).