2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid

C28H28N6O3 — CID 146310030

IUPAC2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(NC2CCCN(C(=O)C3CC3)C2)n1
InChIInChI=1S/C28H28N6O3/c35-25(36)15-23-16-30-26(21-10-7-18-4-1-2-5-20(18)14-21)34(23)24-11-12-29-28(32-24)31-22-6-3-13-33(17-22)27(37)19-8-9-19/h1-2,4-5,7,10-12,14,16,19,22H,3,6,8-9,13,15,17H2,(H,35,36)(H,29,31,32)
InChIKeyCUACGMLBZMHJSG-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.92
Rot. Bonds7

About 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid

2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid (PubChem CID 146310030) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid
PubChem CID146310030
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(NC2CCCN(C(=O)C3CC3)C2)n1
InChIInChI=1S/C28H28N6O3/c35-25(36)15-23-16-30-26(21-10-7-18-4-1-2-5-20(18)14-21)34(23)24-11-12-29-28(32-24)31-22-6-3-13-33(17-22)27(37)19-8-9-19/h1-2,4-5,7,10-12,14,16,19,22H,3,6,8-9,13,15,17H2,(H,35,36)(H,29,31,32)
InChIKeyCUACGMLBZMHJSG-UHFFFAOYSA-N
XLogP3.92
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 149393469
[(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
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
3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
CID 146310061
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
(3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide
CID 146310031
cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 142742967
cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 142743003
[3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone
CID 146315070
2-[2-naphthalen-2-yl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
CID 135389001

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid (CID 146310030) is 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid is O=C(O)Cc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(NC2CCCN(C(=O)C3CC3)C2)n1.
What is the InChIKey of 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid?
The InChIKey is CUACGMLBZMHJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c35-25(36)15-23-16-30-26(21-10-7-18-4-1-2-5-20(18)14-21)34(23)24-11-12-29-28(32-24)31-22-6-3-13-33(17-22)27(37)19-8-9-19/h1-2,4-5,7,10-12,14,16,19,22H,3,6,8-9,13,15,17H2,(H,35,36)(H,29,31,32).
What are the key properties of 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid?
2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid has a molecular weight of 496.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid is sourced from PubChem (CID 146310030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).