2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide

C27H38F2N6O4 — CID 142512695

IUPAC2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESC[C@@H](COC(F)F)Nc1ncc(C(=O)NCc2ccc(CN3CCOCC3)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C27H38F2N6O4/c1-18(17-39-26(28)29)32-27-31-15-23(24(34-27)33-21-6-8-22(36)9-7-21)25(37)30-14-19-2-4-20(5-3-19)16-35-10-12-38-13-11-35/h2-5,15,18,21-22,26,36H,6-14,16-17H2,1H3,(H,30,37)(H2,31,32,33,34)/t18-,21?,22?/m0/s1
InChIKeyMUHYRGOZOMZGRO-XTWGIRIWSA-N
MW548.64 g/mol
LogP2.99
Rot. Bonds12

About 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide

2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 142512695) has the molecular formula C27H38F2N6O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID142512695
Molecular FormulaC27H38F2N6O4
Molecular Weight548.64 g/mol
Exact Mass548.29
IUPAC Name2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESC[C@@H](COC(F)F)Nc1ncc(C(=O)NCc2ccc(CN3CCOCC3)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C27H38F2N6O4/c1-18(17-39-26(28)29)32-27-31-15-23(24(34-27)33-21-6-8-22(36)9-7-21)25(37)30-14-19-2-4-20(5-3-19)16-35-10-12-38-13-11-35/h2-5,15,18,21-22,26,36H,6-14,16-17H2,1H3,(H,30,37)(H2,31,32,33,34)/t18-,21?,22?/m0/s1
InChIKeyMUHYRGOZOMZGRO-XTWGIRIWSA-N
XLogP2.99
TPSA120.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-hydroxy-2-[2-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]morpholin-4-yl]pyrimidine-5-carboxamide
CID 46226895
2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 72551069
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 72793333
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide
CID 72793337
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide
CID 72793397
2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 72793400
4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide
CID 72793610
2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 45488649
N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
CID 45488733
2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(oxolan-2-ylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 45489173
2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 56659190
2-fluoro-N-(4-hydroxycyclohexyl)-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide
CID 71542093

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 142512695) is 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide is C[C@@H](COC(F)F)Nc1ncc(C(=O)NCc2ccc(CN3CCOCC3)cc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is MUHYRGOZOMZGRO-XTWGIRIWSA-N. The full InChI is InChI=1S/C27H38F2N6O4/c1-18(17-39-26(28)29)32-27-31-15-23(24(34-27)33-21-6-8-22(36)9-7-21)25(37)30-14-19-2-4-20(5-3-19)16-35-10-12-38-13-11-35/h2-5,15,18,21-22,26,36H,6-14,16-17H2,1H3,(H,30,37)(H2,31,32,33,34)/t18-,21?,22?/m0/s1.
What are the key properties of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 548.64 g/mol, XLogP of 2.99, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 142512695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).