(3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide

C24H24Cl2N8O — CID 146310031

IUPAC(3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide
SMILESN#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)NC3CC3)C2)n1
InChIInChI=1S/C24H24Cl2N8O/c25-19-6-3-15(12-20(19)26)22-29-13-18(7-9-27)34(22)21-8-10-28-23(32-21)30-17-2-1-11-33(14-17)24(35)31-16-4-5-16/h3,6,8,10,12-13,16-17H,1-2,4-5,7,11,14H2,(H,31,35)(H,28,30,32)/t17-/m0/s1
InChIKeyKVDDBBDCWPLOFR-KRWDZBQOSA-N
MW511.42 g/mol
LogP4.45
Rot. Bonds6

About (3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide

(3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide (PubChem CID 146310031) has the molecular formula C24H24Cl2N8O and a molecular weight of 511.42 g/mol. Its IUPAC name is (3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide
PubChem CID146310031
Molecular FormulaC24H24Cl2N8O
Molecular Weight511.42 g/mol
Exact Mass510.15
IUPAC Name(3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide
SMILESN#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)NC3CC3)C2)n1
InChIInChI=1S/C24H24Cl2N8O/c25-19-6-3-15(12-20(19)26)22-29-13-18(7-9-27)34(22)21-8-10-28-23(32-21)30-17-2-1-11-33(14-17)24(35)31-16-4-5-16/h3,6,8,10,12-13,16-17H,1-2,4-5,7,11,14H2,(H,31,35)(H,28,30,32)/t17-/m0/s1
InChIKeyKVDDBBDCWPLOFR-KRWDZBQOSA-N
XLogP4.45
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135389048
(2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide
CID 146310169
2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid
CID 146310030
2-[2-naphthalen-2-yl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
CID 135389001
cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 149393469
cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 142743003
2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile
CID 137442128
3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
CID 146310061
[(3S)-3-[[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone
CID 150954033
methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate
CID 156900489
cyclopropyl-[(3R)-3-[[4-(6-hydroxy-2-naphthalen-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 71584212
3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide
CID 170160371

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide?
The IUPAC name of (3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide (CID 146310031) is (3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide is N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)NC3CC3)C2)n1.
What is the InChIKey of (3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide?
The InChIKey is KVDDBBDCWPLOFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24Cl2N8O/c25-19-6-3-15(12-20(19)26)22-29-13-18(7-9-27)34(22)21-8-10-28-23(32-21)30-17-2-1-11-33(14-17)24(35)31-16-4-5-16/h3,6,8,10,12-13,16-17H,1-2,4-5,7,11,14H2,(H,31,35)(H,28,30,32)/t17-/m0/s1.
What are the key properties of (3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide?
(3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide has a molecular weight of 511.42 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide is sourced from PubChem (CID 146310031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).