4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine

C24H30Cl2N8 — CID 142467077

IUPAC4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESNC1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2-c2cnn(C3CCNCC3)c2)CC1
InChIInChI=1S/C24H30Cl2N8/c25-16-9-17(26)11-20(10-16)32-24-29-13-22(23(33-24)31-19-3-1-18(27)2-4-19)15-12-30-34(14-15)21-5-7-28-8-6-21/h9-14,18-19,21,28H,1-8,27H2,(H2,29,31,32,33)
InChIKeyWLCODBRLUVZHCP-UHFFFAOYSA-N
MW501.47 g/mol
LogP5.00
Rot. Bonds6

About 4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine

4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 142467077) has the molecular formula C24H30Cl2N8 and a molecular weight of 501.47 g/mol. Its IUPAC name is 4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID142467077
Molecular FormulaC24H30Cl2N8
Molecular Weight501.47 g/mol
Exact Mass500.20
IUPAC Name4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESNC1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2-c2cnn(C3CCNCC3)c2)CC1
InChIInChI=1S/C24H30Cl2N8/c25-16-9-17(26)11-20(10-16)32-24-29-13-22(23(33-24)31-19-3-1-18(27)2-4-19)15-12-30-34(14-15)21-5-7-28-8-6-21/h9-14,18-19,21,28H,1-8,27H2,(H2,29,31,32,33)
InChIKeyWLCODBRLUVZHCP-UHFFFAOYSA-N
XLogP5.00
TPSA105.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 142748470
1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile
CID 178082118
N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
CID 142748532
N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide
CID 162615055
2-N-(3,5-dichlorophenyl)-4-N-piperidin-4-ylquinazoline-2,4-diamine
CID 134109487
4-(4-chloropyrazol-1-yl)piperidine;hydrochloride
CID 71758511
3-ethyl-2-N-(oxan-4-yl)-8-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
CID 169303809
N-cycloheptyl-1-piperidin-4-ylpyrazol-4-amine
CID 82932629
cis-(1S,3R)-3-[[5-amino-3-ethyl-8-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol
CID 169303637
4-N-(3,5-dichlorophenyl)cyclohexane-1,4-diamine
CID 79724077
4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile
CID 178082234
5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 147777660

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 142467077) is 4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine is NC1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2-c2cnn(C3CCNCC3)c2)CC1.
What is the InChIKey of 4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is WLCODBRLUVZHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N8/c25-16-9-17(26)11-20(10-16)32-24-29-13-22(23(33-24)31-19-3-1-18(27)2-4-19)15-12-30-34(14-15)21-5-7-28-8-6-21/h9-14,18-19,21,28H,1-8,27H2,(H2,29,31,32,33).
What are the key properties of 4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine?
4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 501.47 g/mol, XLogP of 5.00, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-aminocyclohexyl)-2-N-(3,5-dichlorophenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142467077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).