3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C26H39N7O3 — CID 68859950

IUPAC3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN1C(=O)N(c2cc(OC)cc(OC)c2)Cc2cnc(NCCCCCN3CCN(C)CC3)nc21
InChIInChI=1S/C26H39N7O3/c1-5-32-24-20(19-33(26(32)34)21-15-22(35-3)17-23(16-21)36-4)18-28-25(29-24)27-9-7-6-8-10-31-13-11-30(2)12-14-31/h15-18H,5-14,19H2,1-4H3,(H,27,28,29)
InChIKeyZUCAKYBJNRNMNB-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.29
Rot. Bonds11

About 3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 68859950) has the molecular formula C26H39N7O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID68859950
Molecular FormulaC26H39N7O3
Molecular Weight497.64 g/mol
Exact Mass497.31
IUPAC Name3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN1C(=O)N(c2cc(OC)cc(OC)c2)Cc2cnc(NCCCCCN3CCN(C)CC3)nc21
InChIInChI=1S/C26H39N7O3/c1-5-32-24-20(19-33(26(32)34)21-15-22(35-3)17-23(16-21)36-4)18-28-25(29-24)27-9-7-6-8-10-31-13-11-30(2)12-14-31/h15-18H,5-14,19H2,1-4H3,(H,27,28,29)
InChIKeyZUCAKYBJNRNMNB-UHFFFAOYSA-N
XLogP3.29
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 68859950) is 3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN1C(=O)N(c2cc(OC)cc(OC)c2)Cc2cnc(NCCCCCN3CCN(C)CC3)nc21.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is ZUCAKYBJNRNMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O3/c1-5-32-24-20(19-33(26(32)34)21-15-22(35-3)17-23(16-21)36-4)18-28-25(29-24)27-9-7-6-8-10-31-13-11-30(2)12-14-31/h15-18H,5-14,19H2,1-4H3,(H,27,28,29).
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 497.64 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 68859950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).