2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine

C23H29BrN6 — CID 143736990

IUPAC2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCc1cc(C)c(C(C)C)cc1Nc1ccnc(N2CCC(n3cnc(Br)c3)CC2)n1
InChIInChI=1S/C23H29BrN6/c1-15(2)19-12-20(17(4)11-16(19)3)27-22-5-8-25-23(28-22)29-9-6-18(7-10-29)30-13-21(24)26-14-30/h5,8,11-15,18H,6-7,9-10H2,1-4H3,(H,25,27,28)
InChIKeyJZBGHXVQQMIOLL-UHFFFAOYSA-N
MW469.43 g/mol
LogP5.76
Rot. Bonds5

About 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine

2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine (PubChem CID 143736990) has the molecular formula C23H29BrN6 and a molecular weight of 469.43 g/mol. Its IUPAC name is 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine
PubChem CID143736990
Molecular FormulaC23H29BrN6
Molecular Weight469.43 g/mol
Exact Mass468.16
IUPAC Name2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCc1cc(C)c(C(C)C)cc1Nc1ccnc(N2CCC(n3cnc(Br)c3)CC2)n1
InChIInChI=1S/C23H29BrN6/c1-15(2)19-12-20(17(4)11-16(19)3)27-22-5-8-25-23(28-22)29-9-6-18(7-10-29)30-13-21(24)26-14-30/h5,8,11-15,18H,6-7,9-10H2,1-4H3,(H,25,27,28)
InChIKeyJZBGHXVQQMIOLL-UHFFFAOYSA-N
XLogP5.76
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(pyridin-4-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
CID 44816003
N-(5-tert-butyl-2-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)pyrimidin-4-amine
CID 25158512
N-(2-propan-2-ylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112899006
N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(3-fluoropiperidin-1-yl)pyrimidin-4-amine;1H-imidazole
CID 143736995
N-[2,6-di(propan-2-yl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888177
N-(2,4-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898168
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-3-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine
CID 144632955
1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 134797703
6-methyl-N-(2-propan-2-ylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112924042
4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112888796
2-methyl-N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
CID 144632896
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 156550602

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine (CID 143736990) is 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine is Cc1cc(C)c(C(C)C)cc1Nc1ccnc(N2CCC(n3cnc(Br)c3)CC2)n1.
What is the InChIKey of 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine?
The InChIKey is JZBGHXVQQMIOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN6/c1-15(2)19-12-20(17(4)11-16(19)3)27-22-5-8-25-23(28-22)29-9-6-18(7-10-29)30-13-21(24)26-14-30/h5,8,11-15,18H,6-7,9-10H2,1-4H3,(H,25,27,28).
What are the key properties of 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine?
2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine has a molecular weight of 469.43 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 143736990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).