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

C23H30N6O2 — CID 66959313

IUPAC7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1
InChIInChI=1S/C23H30N6O2/c1-3-28-10-12-29(13-11-28)18-7-5-17(6-8-18)19-15-20-21(23(31)27(2)16-25-20)22(26-19)24-9-4-14-30/h5-8,15-16,30H,3-4,9-14H2,1-2H3,(H,24,26)
InChIKeySMXGUKIQKJMNSK-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.93
Rot. Bonds7

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

7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959313) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959313
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1
InChIInChI=1S/C23H30N6O2/c1-3-28-10-12-29(13-11-28)18-7-5-17(6-8-18)19-15-20-21(23(31)27(2)16-25-20)22(26-19)24-9-4-14-30/h5-8,15-16,30H,3-4,9-14H2,1-2H3,(H,24,26)
InChIKeySMXGUKIQKJMNSK-UHFFFAOYSA-N
XLogP1.93
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.93
H-Bond Donors ≤ 52
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 7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959313) is 7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is CCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1.
What is the InChIKey of 7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SMXGUKIQKJMNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-3-28-10-12-29(13-11-28)18-7-5-17(6-8-18)19-15-20-21(23(31)27(2)16-25-20)22(26-19)24-9-4-14-30/h5-8,15-16,30H,3-4,9-14H2,1-2H3,(H,24,26).
What are the key properties of 7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 422.53 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).