2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide

C28H33N7O — CID 144944316

IUPAC2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc(-c3ccc(C#N)cc3)nc2)c(NC2CCCCC2)n1
InChIInChI=1S/C28H33N7O/c1-2-3-15-30-28-33-19-24(26(35-28)34-23-7-5-4-6-8-23)27(36)32-18-21-11-14-25(31-17-21)22-12-9-20(16-29)10-13-22/h9-14,17,19,23H,2-8,15,18H2,1H3,(H,32,36)(H2,30,33,34,35)
InChIKeyLJMMPBNVYUMBEO-UHFFFAOYSA-N
MW483.62 g/mol
LogP5.30
Rot. Bonds10

About 2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide

2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide (PubChem CID 144944316) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide
PubChem CID144944316
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc(-c3ccc(C#N)cc3)nc2)c(NC2CCCCC2)n1
InChIInChI=1S/C28H33N7O/c1-2-3-15-30-28-33-19-24(26(35-28)34-23-7-5-4-6-8-23)27(36)32-18-21-11-14-25(31-17-21)22-12-9-20(16-29)10-13-22/h9-14,17,19,23H,2-8,15,18H2,1H3,(H,32,36)(H2,30,33,34,35)
InChIKeyLJMMPBNVYUMBEO-UHFFFAOYSA-N
XLogP5.30
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide (CID 144944316) is 2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NCc2ccc(-c3ccc(C#N)cc3)nc2)c(NC2CCCCC2)n1.
What is the InChIKey of 2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide?
The InChIKey is LJMMPBNVYUMBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-2-3-15-30-28-33-19-24(26(35-28)34-23-7-5-4-6-8-23)27(36)32-18-21-11-14-25(31-17-21)22-12-9-20(16-29)10-13-22/h9-14,17,19,23H,2-8,15,18H2,1H3,(H,32,36)(H2,30,33,34,35).
What are the key properties of 2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide?
2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 144944316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).