8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C25H30N6O — CID 5330255

IUPAC8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CC6CCC5C6)c4n3)cc2)CC1
InChIInChI=1S/C25H30N6O/c1-29-10-12-30(13-11-29)21-7-5-20(6-8-21)27-25-26-16-19-4-9-23(32)31(24(19)28-25)22-15-17-2-3-18(22)14-17/h4-9,16-18,22H,2-3,10-15H2,1H3,(H,26,27,28)
InChIKeyIVKSZDWJUMKXHC-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.65
Rot. Bonds4

About 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330255) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID5330255
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CC6CCC5C6)c4n3)cc2)CC1
InChIInChI=1S/C25H30N6O/c1-29-10-12-30(13-11-29)21-7-5-20(6-8-21)27-25-26-16-19-4-9-23(32)31(24(19)28-25)22-15-17-2-3-18(22)14-17/h4-9,16-18,22H,2-3,10-15H2,1H3,(H,26,27,28)
InChIKeyIVKSZDWJUMKXHC-UHFFFAOYSA-N
XLogP3.65
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.65
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-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 5330255) is 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CC6CCC5C6)c4n3)cc2)CC1.
What is the InChIKey of 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IVKSZDWJUMKXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-29-10-12-30(13-11-29)21-7-5-20(6-8-21)27-25-26-16-19-4-9-23(32)31(24(19)28-25)22-15-17-2-3-18(22)14-17/h4-9,16-18,22H,2-3,10-15H2,1H3,(H,26,27,28).
What are the key properties of 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 430.56 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).