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

C31H37FN8O — CID 121440590

IUPAC8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(CC5CCN(CC(C)F)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C31H37FN8O/c1-20(24-5-4-6-25-26(31(41)33-3)7-10-34-30(24)25)15-35-29-14-27(38-19-39-29)23-16-36-28(37-17-23)13-22-8-11-40(12-9-22)18-21(2)32/h4-7,10,14,16-17,19-22H,8-9,11-13,15,18H2,1-3H3,(H,33,41)(H,35,38,39)/t20-,21?/m1/s1
InChIKeyGRQFJTDFGMKKCU-VQCQRNETSA-N
MW556.69 g/mol
LogP4.67
Rot. Bonds10

About 8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 121440590) has the molecular formula C31H37FN8O and a molecular weight of 556.69 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID121440590
Molecular FormulaC31H37FN8O
Molecular Weight556.69 g/mol
Exact Mass556.31
IUPAC Name8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(CC5CCN(CC(C)F)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C31H37FN8O/c1-20(24-5-4-6-25-26(31(41)33-3)7-10-34-30(24)25)15-35-29-14-27(38-19-39-29)23-16-36-28(37-17-23)13-22-8-11-40(12-9-22)18-21(2)32/h4-7,10,14,16-17,19-22H,8-9,11-13,15,18H2,1-3H3,(H,33,41)(H,35,38,39)/t20-,21?/m1/s1
InChIKeyGRQFJTDFGMKKCU-VQCQRNETSA-N
XLogP4.67
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-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-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 121440590) is 8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(CC5CCN(CC(C)F)CC5)nc4)ncn3)cccc12.
What is the InChIKey of 8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is GRQFJTDFGMKKCU-VQCQRNETSA-N. The full InChI is InChI=1S/C31H37FN8O/c1-20(24-5-4-6-25-26(31(41)33-3)7-10-34-30(24)25)15-35-29-14-27(38-19-39-29)23-16-36-28(37-17-23)13-22-8-11-40(12-9-22)18-21(2)32/h4-7,10,14,16-17,19-22H,8-9,11-13,15,18H2,1-3H3,(H,33,41)(H,35,38,39)/t20-,21?/m1/s1.
What are the key properties of 8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
8-[(2S)-1-[[6-[2-[[1-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 4.67, 10 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-(2-fluoropropyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 121440590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).