2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine

C23H36N6 — CID 137419886

IUPAC2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine
SMILESCCCCNc1ncc2c(NC3CCN(C)CC3)ncc(C3CCCCC3)c2n1
InChIInChI=1S/C23H36N6/c1-3-4-12-24-23-26-16-20-21(28-23)19(17-8-6-5-7-9-17)15-25-22(20)27-18-10-13-29(2)14-11-18/h15-18H,3-14H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyZUEYZHALQALITK-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.79
Rot. Bonds7

About 2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine

2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine (PubChem CID 137419886) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine.

Molecular Properties

Compound Name2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine
PubChem CID137419886
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine
SMILESCCCCNc1ncc2c(NC3CCN(C)CC3)ncc(C3CCCCC3)c2n1
InChIInChI=1S/C23H36N6/c1-3-4-12-24-23-26-16-20-21(28-23)19(17-8-6-5-7-9-17)15-25-22(20)27-18-10-13-29(2)14-11-18/h15-18H,3-14H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyZUEYZHALQALITK-UHFFFAOYSA-N
XLogP4.79
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine with MolForge

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Related Compounds

N-butyl-8-cyclohexyl-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
CID 142517727
2-N-butyl-4-N-cyclohexyl-5-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 118449962
4-[[2-(butylamino)-5-[1-(cyclohexylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 153365818
5-bromo-4-N-(1-methylpiperidin-4-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80780154
2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one
CID 142517752
N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol
CID 142517818
5-chloro-2-N-ethyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 80784211
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
5-chloro-4-N-cycloheptyl-2-N-propylpyrimidine-2,4-diamine
CID 80772251
5-chloro-4-N-(1-methylpyrrolidin-3-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80804147
4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde
CID 123503154
2-(butylamino)-4-(cyclohexylamino)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
CID 144944253

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine?
The IUPAC name of 2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine (CID 137419886) is 2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine.
What is the SMILES notation for 2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine?
The canonical SMILES for 2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine is CCCCNc1ncc2c(NC3CCN(C)CC3)ncc(C3CCCCC3)c2n1.
What is the InChIKey of 2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine?
The InChIKey is ZUEYZHALQALITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6/c1-3-4-12-24-23-26-16-20-21(28-23)19(17-8-6-5-7-9-17)15-25-22(20)27-18-10-13-29(2)14-11-18/h15-18H,3-14H2,1-2H3,(H,25,27)(H,24,26,28).
What are the key properties of 2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine?
2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine has a molecular weight of 396.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine is sourced from PubChem (CID 137419886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).