8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane

C30H36FN9O2S — CID 158609573

IUPAC8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C5CCN(C(C)=O)CC5)nc4)ncn3)cccc12.S
InChIInChI=1S/C30H34FN9O2.H2S/c1-18(22-6-5-7-23-27(29(42)32-3)24(31)16-34-28(22)23)13-33-26-12-25(37-17-38-26)20-14-35-30(36-15-20)39(4)21-8-10-40(11-9-21)19(2)41;/h5-7,12,14-18,21H,8-11,13H2,1-4H3,(H,32,42)(H,33,37,38);1H2/t18-;/m1./s1
InChIKeyHWQWHXPMAXMEOD-GMUIIQOCSA-N
MW605.74 g/mol
LogP3.76
Rot. Bonds8

About 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane

8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane (PubChem CID 158609573) has the molecular formula C30H36FN9O2S and a molecular weight of 605.74 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane.

Molecular Properties

Compound Name8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
PubChem CID158609573
Molecular FormulaC30H36FN9O2S
Molecular Weight605.74 g/mol
Exact Mass605.27
IUPAC Name8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C5CCN(C(C)=O)CC5)nc4)ncn3)cccc12.S
InChIInChI=1S/C30H34FN9O2.H2S/c1-18(22-6-5-7-23-27(29(42)32-3)24(31)16-34-28(22)23)13-33-26-12-25(37-17-38-26)20-14-35-30(36-15-20)39(4)21-8-10-40(11-9-21)19(2)41;/h5-7,12,14-18,21H,8-11,13H2,1-4H3,(H,32,42)(H,33,37,38);1H2/t18-;/m1./s1
InChIKeyHWQWHXPMAXMEOD-GMUIIQOCSA-N
XLogP3.76
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane?
The IUPAC name of 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane (CID 158609573) is 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane.
What is the SMILES notation for 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane?
The canonical SMILES for 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C5CCN(C(C)=O)CC5)nc4)ncn3)cccc12.S.
What is the InChIKey of 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane?
The InChIKey is HWQWHXPMAXMEOD-GMUIIQOCSA-N. The full InChI is InChI=1S/C30H34FN9O2.H2S/c1-18(22-6-5-7-23-27(29(42)32-3)24(31)16-34-28(22)23)13-33-26-12-25(37-17-38-26)20-14-35-30(36-15-20)39(4)21-8-10-40(11-9-21)19(2)41;/h5-7,12,14-18,21H,8-11,13H2,1-4H3,(H,32,42)(H,33,37,38);1H2/t18-;/m1./s1.
What are the key properties of 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane?
8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane has a molecular weight of 605.74 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane is sourced from PubChem (CID 158609573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).