8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

C32H38F2N8O — CID 134289055

IUPAC8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCC[C@@](C)(CNc1cc(-c2cnc(CC3CCN(CC(F)F)CC3)nc2)ncn1)c1cccc2c(C(=O)NC)ccnc12
InChIInChI=1S/C32H38F2N8O/c1-4-32(2,25-7-5-6-23-24(31(43)35-3)8-11-36-30(23)25)19-39-29-15-26(40-20-41-29)22-16-37-28(38-17-22)14-21-9-12-42(13-10-21)18-27(33)34/h5-8,11,15-17,20-21,27H,4,9-10,12-14,18-19H2,1-3H3,(H,35,43)(H,39,40,41)/t32-/m0/s1
InChIKeyJBWZZWCULDJXHS-YTTGMZPUSA-N
MW588.71 g/mol
LogP5.14
Rot. Bonds11

About 8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 134289055) has the molecular formula C32H38F2N8O and a molecular weight of 588.71 g/mol. Its IUPAC name is 8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID134289055
Molecular FormulaC32H38F2N8O
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC Name8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCC[C@@](C)(CNc1cc(-c2cnc(CC3CCN(CC(F)F)CC3)nc2)ncn1)c1cccc2c(C(=O)NC)ccnc12
InChIInChI=1S/C32H38F2N8O/c1-4-32(2,25-7-5-6-23-24(31(43)35-3)8-11-36-30(23)25)19-39-29-15-26(40-20-41-29)22-16-37-28(38-17-22)14-21-9-12-42(13-10-21)18-27(33)34/h5-8,11,15-17,20-21,27H,4,9-10,12-14,18-19H2,1-3H3,(H,35,43)(H,39,40,41)/t32-/m0/s1
InChIKeyJBWZZWCULDJXHS-YTTGMZPUSA-N
XLogP5.14
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (CID 134289055) is 8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is CC[C@@](C)(CNc1cc(-c2cnc(CC3CCN(CC(F)F)CC3)nc2)ncn1)c1cccc2c(C(=O)NC)ccnc12.
What is the InChIKey of 8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is JBWZZWCULDJXHS-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H38F2N8O/c1-4-32(2,25-7-5-6-23-24(31(43)35-3)8-11-36-30(23)25)19-39-29-15-26(40-20-41-29)22-16-37-28(38-17-22)14-21-9-12-42(13-10-21)18-27(33)34/h5-8,11,15-17,20-21,27H,4,9-10,12-14,18-19H2,1-3H3,(H,35,43)(H,39,40,41)/t32-/m0/s1.
What are the key properties of 8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 134289055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).