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

C30H33FN8O2 — CID 121440509

IUPAC8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]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(CC5CCN(C(C)=O)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C30H33FN8O2/c1-18(22-5-4-6-23-28(30(41)32-3)24(31)16-36-29(22)23)13-33-27-12-25(37-17-38-27)21-14-34-26(35-15-21)11-20-7-9-39(10-8-20)19(2)40/h4-6,12,14-18,20H,7-11,13H2,1-3H3,(H,32,41)(H,33,37,38)/t18-/m1/s1
InChIKeyDFAVHAOAJPVKJW-GOSISDBHSA-N
MW556.65 g/mol
LogP4.00
Rot. Bonds8

About 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]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)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 121440509) has the molecular formula C30H33FN8O2 and a molecular weight of 556.65 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]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)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
PubChem CID121440509
Molecular FormulaC30H33FN8O2
Molecular Weight556.65 g/mol
Exact Mass556.27
IUPAC Name8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]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(CC5CCN(C(C)=O)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C30H33FN8O2/c1-18(22-5-4-6-23-28(30(41)32-3)24(31)16-36-29(22)23)13-33-27-12-25(37-17-38-27)21-14-34-26(35-15-21)11-20-7-9-39(10-8-20)19(2)40/h4-6,12,14-18,20H,7-11,13H2,1-3H3,(H,32,41)(H,33,37,38)/t18-/m1/s1
InChIKeyDFAVHAOAJPVKJW-GOSISDBHSA-N
XLogP4.00
TPSA125.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]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)methyl]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)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide (CID 121440509) is 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]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)methyl]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)methyl]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(CC5CCN(C(C)=O)CC5)nc4)ncn3)cccc12.
What is the InChIKey of 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?
The InChIKey is DFAVHAOAJPVKJW-GOSISDBHSA-N. The full InChI is InChI=1S/C30H33FN8O2/c1-18(22-5-4-6-23-28(30(41)32-3)24(31)16-36-29(22)23)13-33-27-12-25(37-17-38-27)21-14-34-26(35-15-21)11-20-7-9-39(10-8-20)19(2)40/h4-6,12,14-18,20H,7-11,13H2,1-3H3,(H,32,41)(H,33,37,38)/t18-/m1/s1.
What are the key properties of 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]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)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 556.65 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 121440509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).