4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide

C22H24F2N6O2 — CID 172593772

IUPAC4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide
SMILESCc1cc([C@@H](F)CF)cc(C)c1-n1cnc(N)c(C(=O)Nc2cncc([C@H](C)N)c2)c1=O
InChIInChI=1S/C22H24F2N6O2/c1-11-4-14(17(24)7-23)5-12(2)19(11)30-10-28-20(26)18(22(30)32)21(31)29-16-6-15(13(3)25)8-27-9-16/h4-6,8-10,13,17H,7,25-26H2,1-3H3,(H,29,31)/t13-,17-/m0/s1
InChIKeyZCLPWIBKJIHXAN-GUYCJALGSA-N
MW442.47 g/mol
LogP3.08
Rot. Bonds6

About 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide

4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 172593772) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide
PubChem CID172593772
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide
SMILESCc1cc([C@@H](F)CF)cc(C)c1-n1cnc(N)c(C(=O)Nc2cncc([C@H](C)N)c2)c1=O
InChIInChI=1S/C22H24F2N6O2/c1-11-4-14(17(24)7-23)5-12(2)19(11)30-10-28-20(26)18(22(30)32)21(31)29-16-6-15(13(3)25)8-27-9-16/h4-6,8-10,13,17H,7,25-26H2,1-3H3,(H,29,31)/t13-,17-/m0/s1
InChIKeyZCLPWIBKJIHXAN-GUYCJALGSA-N
XLogP3.08
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-[5-[(1S)-1-aminopropyl]-3-pyridinyl]-1-[4-(difluoromethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide
CID 172593596
4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide
CID 172593584
4-amino-1-(4-ethyl-2,6-dimethylphenyl)-N-(5-ethyl-3-pyridinyl)-6-oxopyrimidine-5-carboxamide
CID 172594225
4-amino-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxo-N-(5-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxamide
CID 172593761
4-amino-1-[4-(difluoromethyl)-2,6-dimethylphenyl]-N-[5-[(2R,6R)-6-methylpiperidin-2-yl]-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593669
tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate
CID 172594050
4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-[(1R)-1-(methylamino)ethyl]-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593944
4-amino-1-(4-methoxy-2,6-dimethylphenyl)-6-oxo-N-pyridin-3-ylpyrimidine-5-carboxamide
CID 172593638
4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593773
4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide
CID 172594165
tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate
CID 172594077
4-amino-N-[6-[(1R)-1-aminoethyl]pyrazin-2-yl]-1-(2,6-dichloro-4-ethoxyphenyl)-6-oxopyrimidine-5-carboxamide
CID 172594145

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide (CID 172593772) is 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide is Cc1cc([C@@H](F)CF)cc(C)c1-n1cnc(N)c(C(=O)Nc2cncc([C@H](C)N)c2)c1=O.
What is the InChIKey of 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is ZCLPWIBKJIHXAN-GUYCJALGSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-11-4-14(17(24)7-23)5-12(2)19(11)30-10-28-20(26)18(22(30)32)21(31)29-16-6-15(13(3)25)8-27-9-16/h4-6,8-10,13,17H,7,25-26H2,1-3H3,(H,29,31)/t13-,17-/m0/s1.
What are the key properties of 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide?
4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 172593772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).