5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

C25H30N6O2 — CID 50923703

IUPAC5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CCN(C(=O)Cc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2)CC1
InChIInChI=1S/C25H30N6O2/c1-3-30-10-12-31(13-11-30)22(32)14-17-4-6-18(7-5-17)20-15-21-23(25(33)29(2)16-26-21)24(28-20)27-19-8-9-19/h4-7,15-16,19H,3,8-14H2,1-2H3,(H,27,28)
InChIKeyNGJZRTJVMJQAAN-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.28
Rot. Bonds6

About 5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923703) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID50923703
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CCN(C(=O)Cc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2)CC1
InChIInChI=1S/C25H30N6O2/c1-3-30-10-12-31(13-11-30)22(32)14-17-4-6-18(7-5-17)20-15-21-23(25(33)29(2)16-26-21)24(28-20)27-19-8-9-19/h4-7,15-16,19H,3,8-14H2,1-2H3,(H,27,28)
InChIKeyNGJZRTJVMJQAAN-UHFFFAOYSA-N
XLogP2.28
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 50923703) is 5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is CCN1CCN(C(=O)Cc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2)CC1.
What is the InChIKey of 5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NGJZRTJVMJQAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-3-30-10-12-31(13-11-30)22(32)14-17-4-6-18(7-5-17)20-15-21-23(25(33)29(2)16-26-21)24(28-20)27-19-8-9-19/h4-7,15-16,19H,3,8-14H2,1-2H3,(H,27,28).
What are the key properties of 5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 446.56 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)-7-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).