(3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one

C30H37Cl2N9O2S — CID 170741912

About (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one

(3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one (PubChem CID 170741912) has the molecular formula C30H37Cl2N9O2S and a molecular weight of 658.66 g/mol. Its IUPAC name is (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one
• PubChem CID: 170741912
• Molecular Formula: C30H37Cl2N9O2S
• Molecular Weight: 658.66 g/mol
• Exact Mass: 657.22
• IUPAC Name: (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one
• SMILES: C[C@@H]1C(=O)CC2(CCN(c3cnc(Sc4ccnc(Nc5ccnc(N6CCC(CO)(CCl)CC6)n5)c4Cl)cn3)CC2)[C@H]1N
• InChI: InChI=1S/C30H37Cl2N9O2S/c1-19-20(43)14-30(26(19)33)6-12-40(13-7-30)23-15-37-24(16-36-23)44-21-2-8-34-27(25(21)32)38-22-3-9-35-28(39-22)41-10-4-29(17-31,18-42)5-11-41/h2-3,8-9,15-16,19,26,42H,4-7,10-14,17-18,33H2,1H3,(H,34,35,38,39)/t19-,26+/m1/s1
• InChIKey: PXGTXLIGDFXOKO-BCHFMIIMSA-N
• XLogP: 4.55
• TPSA: 146.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.66
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one?

The IUPAC name of (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one (CID 170741912) is (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one.

What is the SMILES notation for (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one?

The canonical SMILES for (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one is C[C@@H]1C(=O)CC2(CCN(c3cnc(Sc4ccnc(Nc5ccnc(N6CCC(CO)(CCl)CC6)n5)c4Cl)cn3)CC2)[C@H]1N.

What is the InChIKey of (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one?

The InChIKey is PXGTXLIGDFXOKO-BCHFMIIMSA-N. The full InChI is InChI=1S/C30H37Cl2N9O2S/c1-19-20(43)14-30(26(19)33)6-12-40(13-7-30)23-15-37-24(16-36-23)44-21-2-8-34-27(25(21)32)38-22-3-9-35-28(39-22)41-10-4-29(17-31,18-42)5-11-41/h2-3,8-9,15-16,19,26,42H,4-7,10-14,17-18,33H2,1H3,(H,34,35,38,39)/t19-,26+/m1/s1.

What are the key properties of (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one?

(3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one has a molecular weight of 658.66 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 170741912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).