8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride

C31H37Cl2N7O3 — CID 25222985

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O.Cl.Cl
InChIInChI=1S/C31H35N7O3.2ClH/c1-36-14-16-37(17-15-36)13-12-21-6-9-24(10-7-21)33-31-32-19-26-28(39)27(30(40)35-41-2)20-38(29(26)34-31)25-11-8-22-4-3-5-23(22)18-25;;/h6-11,18-20H,3-5,12-17H2,1-2H3,(H,35,40)(H,32,33,34);2*1H
InChIKeyVPIYUDZPUWTDFV-UHFFFAOYSA-N
MW626.59 g/mol
LogP3.94
Rot. Bonds8

About 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride (PubChem CID 25222985) has the molecular formula C31H37Cl2N7O3 and a molecular weight of 626.59 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride
PubChem CID25222985
Molecular FormulaC31H37Cl2N7O3
Molecular Weight626.59 g/mol
Exact Mass625.23
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O.Cl.Cl
InChIInChI=1S/C31H35N7O3.2ClH/c1-36-14-16-37(17-15-36)13-12-21-6-9-24(10-7-21)33-31-32-19-26-28(39)27(30(40)35-41-2)20-38(29(26)34-31)25-11-8-22-4-3-5-23(22)18-25;;/h6-11,18-20H,3-5,12-17H2,1-2H3,(H,35,40)(H,32,33,34);2*1H
InChIKeyVPIYUDZPUWTDFV-UHFFFAOYSA-N
XLogP3.94
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride?
The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride (CID 25222985) is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride.
What is the SMILES notation for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride?
The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O.Cl.Cl.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride?
The InChIKey is VPIYUDZPUWTDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3.2ClH/c1-36-14-16-37(17-15-36)13-12-21-6-9-24(10-7-21)33-31-32-19-26-28(39)27(30(40)35-41-2)20-38(29(26)34-31)25-11-8-22-4-3-5-23(22)18-25;;/h6-11,18-20H,3-5,12-17H2,1-2H3,(H,35,40)(H,32,33,34);2*1H.
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride?
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride has a molecular weight of 626.59 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride is sourced from PubChem (CID 25222985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).