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

C30H34FN9O2 — CID 121440538

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
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C5CCN(C(C)=O)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C30H34FN9O2/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)/t18-/m1/s1
InChIKeyHXZZJFZJPCYQOT-GOSISDBHSA-N
MW571.66 g/mol
LogP3.64
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

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 (PubChem CID 121440538) has the molecular formula C30H34FN9O2 and a molecular weight of 571.66 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.

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
PubChem CID121440538
Molecular FormulaC30H34FN9O2
Molecular Weight571.66 g/mol
Exact Mass571.28
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
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C5CCN(C(C)=O)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C30H34FN9O2/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)/t18-/m1/s1
InChIKeyHXZZJFZJPCYQOT-GOSISDBHSA-N
XLogP3.64
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 53.64
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 with MolForge

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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?
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 (CID 121440538) 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.
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?
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 is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C5CCN(C(C)=O)CC5)nc4)ncn3)cccc12.
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?
The InChIKey is HXZZJFZJPCYQOT-GOSISDBHSA-N. The full InChI is InChI=1S/C30H34FN9O2/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)/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?
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 has a molecular weight of 571.66 g/mol, XLogP of 3.64, 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 is sourced from PubChem (CID 121440538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).