7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C27H28N6O2 — CID 141384817

IUPAC7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCC(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccccc4)nc32)CC1
InChIInChI=1S/C27H28N6O2/c1-2-24(34)31-15-13-23(14-16-31)33-25-21(17-28-26(30-25)29-22-11-7-4-8-12-22)19-32(27(33)35)18-20-9-5-3-6-10-20/h2-12,17,23H,1,13-16,18-19H2,(H,28,29,30)
InChIKeyBESJVITVSSKURS-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.34
Rot. Bonds6

About 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one

7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 141384817) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID141384817
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCC(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccccc4)nc32)CC1
InChIInChI=1S/C27H28N6O2/c1-2-24(34)31-15-13-23(14-16-31)33-25-21(17-28-26(30-25)29-22-11-7-4-8-12-22)19-32(27(33)35)18-20-9-5-3-6-10-20/h2-12,17,23H,1,13-16,18-19H2,(H,28,29,30)
InChIKeyBESJVITVSSKURS-UHFFFAOYSA-N
XLogP4.34
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 72712884
7-[4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 72712889
3-benzyl-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-[(1,3-dimethylpyrazol-4-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 156715642
7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 72712893
7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135316977
2-anilino-6-benzyl-8-ethenyl-9-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 174229040
3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 141384802
[(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate
CID 156715666
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135317433
N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide
CID 71478951
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135317122
N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide
CID 57341102

Frequently Asked Questions

What is the IUPAC name of 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 141384817) is 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one is C=CC(=O)N1CCC(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccccc4)nc32)CC1.
What is the InChIKey of 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is BESJVITVSSKURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-2-24(34)31-15-13-23(14-16-31)33-25-21(17-28-26(30-25)29-22-11-7-4-8-12-22)19-32(27(33)35)18-20-9-5-3-6-10-20/h2-12,17,23H,1,13-16,18-19H2,(H,28,29,30).
What are the key properties of 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 468.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 141384817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).