(3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride

C29H38Cl2N10OS — CID 175985924

About (3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride

(3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride (PubChem CID 175985924) has the molecular formula C29H38Cl2N10OS and a molecular weight of 645.67 g/mol. Its IUPAC name is (3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride.

Molecular Properties

• Compound Name: (3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride
• PubChem CID: 175985924
• Molecular Formula: C29H38Cl2N10OS
• Molecular Weight: 645.67 g/mol
• Exact Mass: 644.23
• IUPAC Name: (3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(Nc5ccnc(N6CCC7(CC6)CNC7)n5)c4Cl)cn3)CC2)[C@@H]1N.Cl
• InChI: InChI=1S/C29H37ClN10OS.ClH/c1-19-25(31)29(18-41-19)6-12-39(13-7-29)22-14-36-23(15-35-22)42-20-2-8-33-26(24(20)30)37-21-3-9-34-27(38-21)40-10-4-28(5-11-40)16-32-17-28;/h2-3,8-9,14-15,19,25,32H,4-7,10-13,16-18,31H2,1H3,(H,33,34,37,38);1H/t19-,25+;/m0./s1
• InChIKey: NOQRCCKUYNSONW-SVZHALOMSA-N
• XLogP: 4.15
• TPSA: 130.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride?

The IUPAC name of (3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride (CID 175985924) is (3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride.

What is the SMILES notation for (3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride?

The canonical SMILES for (3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(Nc5ccnc(N6CCC7(CC6)CNC7)n5)c4Cl)cn3)CC2)[C@@H]1N.Cl.

What is the InChIKey of (3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride?

The InChIKey is NOQRCCKUYNSONW-SVZHALOMSA-N. The full InChI is InChI=1S/C29H37ClN10OS.ClH/c1-19-25(31)29(18-41-19)6-12-39(13-7-29)22-14-36-23(15-35-22)42-20-2-8-33-26(24(20)30)37-21-3-9-34-27(38-21)40-10-4-28(5-11-40)16-32-17-28;/h2-3,8-9,14-15,19,25,32H,4-7,10-13,16-18,31H2,1H3,(H,33,34,37,38);1H/t19-,25+;/m0./s1.

What are the key properties of (3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride?

(3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride has a molecular weight of 645.67 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride is sourced from PubChem (CID 175985924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).