7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C30H33ClN8O2 — CID 72712896

IUPAC7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESC=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nc32)C1
InChIInChI=1S/C30H33ClN8O2/c1-3-27(40)37-12-11-24(20-37)39-28-21(19-38(30(39)41)23-7-5-4-6-8-23)18-32-29(34-28)33-22-9-10-26(25(31)17-22)36-15-13-35(2)14-16-36/h3-10,17-18,24H,1,11-16,19-20H2,2H3,(H,32,33,34)/t24-/m0/s1
InChIKeyFQHRBBXIMFSJRB-DEOSSOPVSA-N
MW573.10 g/mol
LogP4.36
Rot. Bonds6

About 7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one

7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 72712896) has the molecular formula C30H33ClN8O2 and a molecular weight of 573.10 g/mol. Its IUPAC name is 7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID72712896
Molecular FormulaC30H33ClN8O2
Molecular Weight573.10 g/mol
Exact Mass572.24
IUPAC Name7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESC=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nc32)C1
InChIInChI=1S/C30H33ClN8O2/c1-3-27(40)37-12-11-24(20-37)39-28-21(19-38(30(39)41)23-7-5-4-6-8-23)18-32-29(34-28)33-22-9-10-26(25(31)17-22)36-15-13-35(2)14-16-36/h3-10,17-18,24H,1,11-16,19-20H2,2H3,(H,32,33,34)/t24-/m0/s1
InChIKeyFQHRBBXIMFSJRB-DEOSSOPVSA-N
XLogP4.36
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.10
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-cyclohexyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330256
Pyrido[2,3-d]pyrimidin-7-one 24
CID 5330351
Pyrido[2,3-d]pyrimidin-7-one 28
CID 5330355
N-(trans-4-(3-(2-Chlorophenyl)-7-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)cyclohexyl)propionamide
CID 137628688
2-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butoxy)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 21073216
N-[3-[3-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341104
7-(2,6-Dichlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 68194909
N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
CID 118475668
7-(2-Chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503163
3-(2-chlorophenyl)-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 137638089
N-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341299
7-(2-Chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 60153266

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-[3-chloro-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 72712896) is 7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nc32)C1.
What is the InChIKey of 7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is FQHRBBXIMFSJRB-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33ClN8O2/c1-3-27(40)37-12-11-24(20-37)39-28-21(19-38(30(39)41)23-7-5-4-6-8-23)18-32-29(34-28)33-22-9-10-26(25(31)17-22)36-15-13-35(2)14-16-36/h3-10,17-18,24H,1,11-16,19-20H2,2H3,(H,32,33,34)/t24-/m0/s1.
What are the key properties of 7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 573.10 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 72712896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).