8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C23H30N6O — CID 5330253

IUPAC8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)CCn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C23H30N6O/c1-17(2)10-11-29-21(30)9-4-18-16-24-23(26-22(18)29)25-19-5-7-20(8-6-19)28-14-12-27(3)13-15-28/h4-9,16-17H,10-15H2,1-3H3,(H,24,25,26)
InChIKeyCYFNFDSSPLSNKJ-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.33
Rot. Bonds6

About 8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330253) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID5330253
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)CCn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C23H30N6O/c1-17(2)10-11-29-21(30)9-4-18-16-24-23(26-22(18)29)25-19-5-7-20(8-6-19)28-14-12-27(3)13-15-28/h4-9,16-17H,10-15H2,1-3H3,(H,24,25,26)
InChIKeyCYFNFDSSPLSNKJ-UHFFFAOYSA-N
XLogP3.33
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 5330253) is 8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CC(C)CCn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is CYFNFDSSPLSNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-17(2)10-11-29-21(30)9-4-18-16-24-23(26-22(18)29)25-19-5-7-20(8-6-19)28-14-12-27(3)13-15-28/h4-9,16-17H,10-15H2,1-3H3,(H,24,25,26).
What are the key properties of 8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 406.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).