(3S,4S)-8-[5-[[3-chloro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride

C27H33Cl2N9O2S — CID 170741903

About (3S,4S)-8-[5-[[3-chloro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-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-oxa-6-azaspiro[3.3]heptan-6-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 170741903) has the molecular formula C27H33Cl2N9O2S and a molecular weight of 618.60 g/mol. Its IUPAC name is (3S,4S)-8-[5-[[3-chloro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-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-oxa-6-azaspiro[3.3]heptan-6-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: 170741903
• Molecular Formula: C27H33Cl2N9O2S
• Molecular Weight: 618.60 g/mol
• Exact Mass: 617.19
• IUPAC Name: (3S,4S)-8-[5-[[3-chloro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-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(N6CC7(COC7)C6)n5)c4Cl)cn3)CC2)[C@@H]1N.Cl
• InChI: InChI=1S/C27H32ClN9O2S.ClH/c1-17-23(29)27(16-39-17)4-8-36(9-5-27)20-10-33-21(11-32-20)40-18-2-6-30-24(22(18)28)34-19-3-7-31-25(35-19)37-12-26(13-37)14-38-15-26;/h2-3,6-7,10-11,17,23H,4-5,8-9,12-16,29H2,1H3,(H,30,31,34,35);1H/t17-,23+;/m0./s1
• InChIKey: OCARIFHGTREVCU-ZXPGKYBVSA-N
• XLogP: 3.80
• TPSA: 127.44 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	618.60
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-[[3-chloro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-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-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride (CID 170741903) is (3S,4S)-8-[5-[[3-chloro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-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-oxa-6-azaspiro[3.3]heptan-6-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-oxa-6-azaspiro[3.3]heptan-6-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(N6CC7(COC7)C6)n5)c4Cl)cn3)CC2)[C@@H]1N.Cl.

What is the InChIKey of (3S,4S)-8-[5-[[3-chloro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-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 OCARIFHGTREVCU-ZXPGKYBVSA-N. The full InChI is InChI=1S/C27H32ClN9O2S.ClH/c1-17-23(29)27(16-39-17)4-8-36(9-5-27)20-10-33-21(11-32-20)40-18-2-6-30-24(22(18)28)34-19-3-7-31-25(35-19)37-12-26(13-37)14-38-15-26;/h2-3,6-7,10-11,17,23H,4-5,8-9,12-16,29H2,1H3,(H,30,31,34,35);1H/t17-,23+;/m0./s1.

What are the key properties of (3S,4S)-8-[5-[[3-chloro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-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-oxa-6-azaspiro[3.3]heptan-6-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 618.60 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 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-oxa-6-azaspiro[3.3]heptan-6-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 170741903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).