4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide

C22H28F3N5O2 — CID 137399067

IUPAC4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
SMILESC[C@@H](COC(F)F)Nc1ncc(C(=O)NCc2ccc(F)cc2)c(NC2CCCCC2)n1
InChIInChI=1S/C22H28F3N5O2/c1-14(13-32-21(24)25)28-22-27-12-18(19(30-22)29-17-5-3-2-4-6-17)20(31)26-11-15-7-9-16(23)10-8-15/h7-10,12,14,17,21H,2-6,11,13H2,1H3,(H,26,31)(H2,27,28,29,30)/t14-/m0/s1
InChIKeyYFBOCRNYSMPTJD-AWEZNQCLSA-N
MW451.49 g/mol
LogP4.33
Rot. Bonds10

About 4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide

4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 137399067) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
PubChem CID137399067
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Name4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
SMILESC[C@@H](COC(F)F)Nc1ncc(C(=O)NCc2ccc(F)cc2)c(NC2CCCCC2)n1
InChIInChI=1S/C22H28F3N5O2/c1-14(13-32-21(24)25)28-22-27-12-18(19(30-22)29-17-5-3-2-4-6-17)20(31)26-11-15-7-9-16(23)10-8-15/h7-10,12,14,17,21H,2-6,11,13H2,1H3,(H,26,31)(H2,27,28,29,30)/t14-/m0/s1
InChIKeyYFBOCRNYSMPTJD-AWEZNQCLSA-N
XLogP4.33
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 137399083
2-(cyclopentylamino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109249735
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide
CID 45488788
2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide
CID 144944316
3-[2-(cyclohexylamino)pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53010659
5-(cycloheptylamino)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109233566
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
CID 137399567
2-(butylamino)-4-(cyclohexylamino)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
CID 144944253
2-(cycloheptylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256112
N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide
CID 118439976
6-N-cyclohexyl-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109095286

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide (CID 137399067) is 4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide is C[C@@H](COC(F)F)Nc1ncc(C(=O)NCc2ccc(F)cc2)c(NC2CCCCC2)n1.
What is the InChIKey of 4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is YFBOCRNYSMPTJD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-14(13-32-21(24)25)28-22-27-12-18(19(30-22)29-17-5-3-2-4-6-17)20(31)26-11-15-7-9-16(23)10-8-15/h7-10,12,14,17,21H,2-6,11,13H2,1H3,(H,26,31)(H2,27,28,29,30)/t14-/m0/s1.
What are the key properties of 4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide?
4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 451.49 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 137399067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).