3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

C32H38F2N8O — CID 121440611

IUPAC3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4ccc(N(C)C5CCN(CC(C)F)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C32H38F2N8O/c1-20(24-6-5-7-25-30(32(43)35-3)26(34)17-38-31(24)25)15-36-28-14-27(39-19-40-28)22-8-9-29(37-16-22)41(4)23-10-12-42(13-11-23)18-21(2)33/h5-9,14,16-17,19-21,23H,10-13,15,18H2,1-4H3,(H,35,43)(H,36,39,40)/t20-,21?/m1/s1
InChIKeyUNPLPFRPVOJXCE-VQCQRNETSA-N
MW588.71 g/mol
LogP5.06
Rot. Bonds10

About 3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 121440611) has the molecular formula C32H38F2N8O and a molecular weight of 588.71 g/mol. Its IUPAC name is 3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID121440611
Molecular FormulaC32H38F2N8O
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC Name3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4ccc(N(C)C5CCN(CC(C)F)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C32H38F2N8O/c1-20(24-6-5-7-25-30(32(43)35-3)26(34)17-38-31(24)25)15-36-28-14-27(39-19-40-28)22-8-9-29(37-16-22)41(4)23-10-12-42(13-11-23)18-21(2)33/h5-9,14,16-17,19-21,23H,10-13,15,18H2,1-4H3,(H,35,43)(H,36,39,40)/t20-,21?/m1/s1
InChIKeyUNPLPFRPVOJXCE-VQCQRNETSA-N
XLogP5.06
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 121440611) is 3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4ccc(N(C)C5CCN(CC(C)F)CC5)nc4)ncn3)cccc12.
What is the InChIKey of 3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is UNPLPFRPVOJXCE-VQCQRNETSA-N. The full InChI is InChI=1S/C32H38F2N8O/c1-20(24-6-5-7-25-30(32(43)35-3)26(34)17-38-31(24)25)15-36-28-14-27(39-19-40-28)22-8-9-29(37-16-22)41(4)23-10-12-42(13-11-23)18-21(2)33/h5-9,14,16-17,19-21,23H,10-13,15,18H2,1-4H3,(H,35,43)(H,36,39,40)/t20-,21?/m1/s1.
What are the key properties of 3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 121440611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).