N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C34H33N7O3 — CID 122205447

IUPACN-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(-c3ccccc3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIInChI=1S/C34H33N7O3/c1-4-31(42)36-24-11-8-12-26(19-24)41-32(43)21-27(23-9-6-5-7-10-23)28-22-35-34(38-33(28)41)37-29-14-13-25(20-30(29)44-3)40-17-15-39(2)16-18-40/h4-14,19-22H,1,15-18H2,2-3H3,(H,36,42)(H,35,37,38)
InChIKeyFPAUYFFDYRSLII-UHFFFAOYSA-N
MW587.68 g/mol
LogP5.08
Rot. Bonds8

About N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 122205447) has the molecular formula C34H33N7O3 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
PubChem CID122205447
Molecular FormulaC34H33N7O3
Molecular Weight587.68 g/mol
Exact Mass587.26
IUPAC NameN-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(-c3ccccc3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIInChI=1S/C34H33N7O3/c1-4-31(42)36-24-11-8-12-26(19-24)41-32(43)21-27(23-9-6-5-7-10-23)28-22-35-34(38-33(28)41)37-29-14-13-25(20-30(29)44-3)40-17-15-39(2)16-18-40/h4-14,19-22H,1,15-18H2,2-3H3,(H,36,42)(H,35,37,38)
InChIKeyFPAUYFFDYRSLII-UHFFFAOYSA-N
XLogP5.08
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 122205447) is N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)cc(-c3ccccc3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1.
What is the InChIKey of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The InChIKey is FPAUYFFDYRSLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O3/c1-4-31(42)36-24-11-8-12-26(19-24)41-32(43)21-27(23-9-6-5-7-10-23)28-22-35-34(38-33(28)41)37-29-14-13-25(20-30(29)44-3)40-17-15-39(2)16-18-40/h4-14,19-22H,1,15-18H2,2-3H3,(H,36,42)(H,35,37,38).
What are the key properties of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 587.68 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122205447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).