benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate

C24H25FN6O2 — CID 163849858

IUPACbenzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESN#Cc1ccc(C2=CC(N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)=NC(N)N2)cc1F
InChIInChI=1S/C24H25FN6O2/c25-20-11-17(8-9-18(20)13-26)21-12-22(30-23(27)29-21)31-10-4-7-19(14-31)28-24(32)33-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19,23,29H,4,7,10,14-15,27H2,(H,28,32)/t19-,23?/m1/s1
InChIKeyOTKSJPHWKYHXRA-HWYAHNCWSA-N
MW448.50 g/mol
LogP2.67
Rot. Bonds4

About benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate

benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 163849858) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate
PubChem CID163849858
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Namebenzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESN#Cc1ccc(C2=CC(N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)=NC(N)N2)cc1F
InChIInChI=1S/C24H25FN6O2/c25-20-11-17(8-9-18(20)13-26)21-12-22(30-23(27)29-21)31-10-4-7-19(14-31)28-24(32)33-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19,23,29H,4,7,10,14-15,27H2,(H,28,32)/t19-,23?/m1/s1
InChIKeyOTKSJPHWKYHXRA-HWYAHNCWSA-N
XLogP2.67
TPSA115.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 121300360
benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 138511741
benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 121300339
benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate
CID 169102689
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504568
benzyl N-[1-(4-chlorobenzoyl)piperidin-3-yl]carbamate
CID 68593392
benzyl N-[1-(2-aminoethyl)pyrrolidin-3-yl]carbamate
CID 66566535
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566590
ethyl N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]carbamate
CID 95306784

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate (CID 163849858) is benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate is N#Cc1ccc(C2=CC(N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)=NC(N)N2)cc1F.
What is the InChIKey of benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is OTKSJPHWKYHXRA-HWYAHNCWSA-N. The full InChI is InChI=1S/C24H25FN6O2/c25-20-11-17(8-9-18(20)13-26)21-12-22(30-23(27)29-21)31-10-4-7-19(14-31)28-24(32)33-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19,23,29H,4,7,10,14-15,27H2,(H,28,32)/t19-,23?/m1/s1.
What are the key properties of benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate?
benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 448.50 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 163849858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).