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

C21H26F3N5O2 — CID 137399083

IUPAC4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide
SMILESC[C@@H](COC(F)F)NC(=O)c1cnc(Nc2ccc(F)cc2)nc1NC1CCCCC1
InChIInChI=1S/C21H26F3N5O2/c1-13(12-31-20(23)24)26-19(30)17-11-25-21(28-16-9-7-14(22)8-10-16)29-18(17)27-15-5-3-2-4-6-15/h7-11,13,15,20H,2-6,12H2,1H3,(H,26,30)(H2,25,27,28,29)/t13-/m0/s1
InChIKeyBGELGOORMXVZDX-ZDUSSCGKSA-N
MW437.47 g/mol
LogP4.46
Rot. Bonds9

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

4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide (PubChem CID 137399083) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide
PubChem CID137399083
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide
SMILESC[C@@H](COC(F)F)NC(=O)c1cnc(Nc2ccc(F)cc2)nc1NC1CCCCC1
InChIInChI=1S/C21H26F3N5O2/c1-13(12-31-20(23)24)26-19(30)17-11-25-21(28-16-9-7-14(22)8-10-16)29-18(17)27-15-5-3-2-4-6-15/h7-11,13,15,20H,2-6,12H2,1H3,(H,26,30)(H2,25,27,28,29)/t13-/m0/s1
InChIKeyBGELGOORMXVZDX-ZDUSSCGKSA-N
XLogP4.46
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 137399067
N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide
CID 137399146
4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557766
N-[4-[[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]-N-methylacetamide
CID 11660432
4-(cyclobutylamino)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
CID 58014750
4-(cyclopropylamino)-2-[4-(2-methoxyethylsulfamoyl)anilino]pyrimidine-5-carboxamide
CID 58014791
1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone
CID 67678495
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
propan-2-yl N-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate
CID 58014926
4-[[5-(1-cyclohexylpiperidin-4-yl)-2-(4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 153365816
2-(2-aminopropylamino)-4-(cyclohexylamino)pyrimidine-5-carboxamide
CID 70981953
2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 123248558

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide (CID 137399083) is 4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide is C[C@@H](COC(F)F)NC(=O)c1cnc(Nc2ccc(F)cc2)nc1NC1CCCCC1.
What is the InChIKey of 4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide?
The InChIKey is BGELGOORMXVZDX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-13(12-31-20(23)24)26-19(30)17-11-25-21(28-16-9-7-14(22)8-10-16)29-18(17)27-15-5-3-2-4-6-15/h7-11,13,15,20H,2-6,12H2,1H3,(H,26,30)(H2,25,27,28,29)/t13-/m0/s1.
What are the key properties of 4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide?
4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide has a molecular weight of 437.47 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 137399083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).