3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

C30H33F4N9O — CID 121440557

IUPAC3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C5CCN(CC(F)(F)F)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C30H33F4N9O/c1-18(21-5-4-6-22-26(28(44)35-2)23(31)15-37-27(21)22)12-36-25-11-24(40-17-41-25)19-13-38-29(39-14-19)42(3)20-7-9-43(10-8-20)16-30(32,33)34/h4-6,11,13-15,17-18,20H,7-10,12,16H2,1-3H3,(H,35,44)(H,36,40,41)/t18-/m1/s1
InChIKeyDESHUSYBHFXQSE-GOSISDBHSA-N
MW611.65 g/mol
LogP4.66
Rot. Bonds9

About 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 121440557) has the molecular formula C30H33F4N9O and a molecular weight of 611.65 g/mol. Its IUPAC name is 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
PubChem CID121440557
Molecular FormulaC30H33F4N9O
Molecular Weight611.65 g/mol
Exact Mass611.27
IUPAC Name3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C5CCN(CC(F)(F)F)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C30H33F4N9O/c1-18(21-5-4-6-22-26(28(44)35-2)23(31)15-37-27(21)22)12-36-25-11-24(40-17-41-25)19-13-38-29(39-14-19)42(3)20-7-9-43(10-8-20)16-30(32,33)34/h4-6,11,13-15,17-18,20H,7-10,12,16H2,1-3H3,(H,35,44)(H,36,40,41)/t18-/m1/s1
InChIKeyDESHUSYBHFXQSE-GOSISDBHSA-N
XLogP4.66
TPSA112.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.65
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide 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 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The IUPAC name of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 121440557) is 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C5CCN(CC(F)(F)F)CC5)nc4)ncn3)cccc12.
What is the InChIKey of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The InChIKey is DESHUSYBHFXQSE-GOSISDBHSA-N. The full InChI is InChI=1S/C30H33F4N9O/c1-18(21-5-4-6-22-26(28(44)35-2)23(31)15-37-27(21)22)12-36-25-11-24(40-17-41-25)19-13-38-29(39-14-19)42(3)20-7-9-43(10-8-20)16-30(32,33)34/h4-6,11,13-15,17-18,20H,7-10,12,16H2,1-3H3,(H,35,44)(H,36,40,41)/t18-/m1/s1.
What are the key properties of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 611.65 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 121440557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).