6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine

C23H31N7O2 — CID 11166502

IUPAC6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2N)c1
InChIInChI=1S/C23H31N7O2/c1-29-7-9-30(10-8-29)6-4-5-25-23-26-15-17-13-20(21(24)27-22(17)28-23)16-11-18(31-2)14-19(12-16)32-3/h11-15H,4-10H2,1-3H3,(H3,24,25,26,27,28)
InChIKeyUECNBLHOZAESMM-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.34
Rot. Bonds8

About 6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine

6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine (PubChem CID 11166502) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine
PubChem CID11166502
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2N)c1
InChIInChI=1S/C23H31N7O2/c1-29-7-9-30(10-8-29)6-4-5-25-23-26-15-17-13-20(21(24)27-22(17)28-23)16-11-18(31-2)14-19(12-16)32-3/h11-15H,4-10H2,1-3H3,(H3,24,25,26,27,28)
InChIKeyUECNBLHOZAESMM-UHFFFAOYSA-N
XLogP2.34
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine?
The IUPAC name of 6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine (CID 11166502) is 6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine?
The canonical SMILES for 6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine is COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2N)c1.
What is the InChIKey of 6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine?
The InChIKey is UECNBLHOZAESMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-29-7-9-30(10-8-29)6-4-5-25-23-26-15-17-13-20(21(24)27-22(17)28-23)16-11-18(31-2)14-19(12-16)32-3/h11-15H,4-10H2,1-3H3,(H3,24,25,26,27,28).
What are the key properties of 6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine?
6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine has a molecular weight of 437.55 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 11166502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).