2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C23H37N7O — CID 46050930

IUPAC2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESC=CCNC(=O)N1CCc2nc(N3CCN(C4CCCCC4)CC3)nc(N(C)C)c2C1
InChIInChI=1S/C23H37N7O/c1-4-11-24-23(31)30-12-10-20-19(17-30)21(27(2)3)26-22(25-20)29-15-13-28(14-16-29)18-8-6-5-7-9-18/h4,18H,1,5-17H2,2-3H3,(H,24,31)
InChIKeyCUPOAOFGQAWYIL-UHFFFAOYSA-N
MW427.60 g/mol
LogP2.25
Rot. Bonds5

About 2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 46050930) has the molecular formula C23H37N7O and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID46050930
Molecular FormulaC23H37N7O
Molecular Weight427.60 g/mol
Exact Mass427.31
IUPAC Name2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESC=CCNC(=O)N1CCc2nc(N3CCN(C4CCCCC4)CC3)nc(N(C)C)c2C1
InChIInChI=1S/C23H37N7O/c1-4-11-24-23(31)30-12-10-20-19(17-30)21(27(2)3)26-22(25-20)29-15-13-28(14-16-29)18-8-6-5-7-9-18/h4,18H,1,5-17H2,2-3H3,(H,24,31)
InChIKeyCUPOAOFGQAWYIL-UHFFFAOYSA-N
XLogP2.25
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 46050930) is 2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is C=CCNC(=O)N1CCc2nc(N3CCN(C4CCCCC4)CC3)nc(N(C)C)c2C1.
What is the InChIKey of 2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is CUPOAOFGQAWYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O/c1-4-11-24-23(31)30-12-10-20-19(17-30)21(27(2)3)26-22(25-20)29-15-13-28(14-16-29)18-8-6-5-7-9-18/h4,18H,1,5-17H2,2-3H3,(H,24,31).
What are the key properties of 2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 427.60 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46050930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).