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

C27H30N6O2 — CID 5330248

IUPAC2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCOCc5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C27H30N6O2/c1-31-13-15-32(16-14-31)24-10-8-23(9-11-24)29-27-28-19-22-7-12-25(34)33(26(22)30-27)17-18-35-20-21-5-3-2-4-6-21/h2-12,19H,13-18,20H2,1H3,(H,28,29,30)
InChIKeyGKQSKZCNRVZXNQ-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.50
Rot. Bonds8

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

2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330248) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID5330248
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCOCc5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C27H30N6O2/c1-31-13-15-32(16-14-31)24-10-8-23(9-11-24)29-27-28-19-22-7-12-25(34)33(26(22)30-27)17-18-35-20-21-5-3-2-4-6-21/h2-12,19H,13-18,20H2,1H3,(H,28,29,30)
InChIKeyGKQSKZCNRVZXNQ-UHFFFAOYSA-N
XLogP3.50
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one (CID 5330248) is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCOCc5ccccc5)c4n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GKQSKZCNRVZXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-31-13-15-32(16-14-31)24-10-8-23(9-11-24)29-27-28-19-22-7-12-25(34)33(26(22)30-27)17-18-35-20-21-5-3-2-4-6-21/h2-12,19H,13-18,20H2,1H3,(H,28,29,30).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one?
2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 470.58 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).