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

C31H33F3N8O2 — CID 72712895

IUPAC7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)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(C(F)(F)F)c4)nc32)C1
InChIInChI=1S/C31H33F3N8O2/c1-3-27(43)40-12-11-24(20-40)42-28-21(19-41(30(42)44)23-7-5-4-6-8-23)18-35-29(37-28)36-22-9-10-26(25(17-22)31(32,33)34)39-15-13-38(2)14-16-39/h3-10,17-18,24H,1,11-16,19-20H2,2H3,(H,35,36,37)/t24-/m0/s1
InChIKeyDJRPCPJWIBWMJV-DEOSSOPVSA-N
MW606.65 g/mol
LogP4.72
Rot. Bonds6

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

7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 72712895) has the molecular formula C31H33F3N8O2 and a molecular weight of 606.65 g/mol. Its IUPAC name is 7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID72712895
Molecular FormulaC31H33F3N8O2
Molecular Weight606.65 g/mol
Exact Mass606.27
IUPAC Name7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)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(C(F)(F)F)c4)nc32)C1
InChIInChI=1S/C31H33F3N8O2/c1-3-27(43)40-12-11-24(20-40)42-28-21(19-41(30(42)44)23-7-5-4-6-8-23)18-35-29(37-28)36-22-9-10-26(25(17-22)31(32,33)34)39-15-13-38(2)14-16-39/h3-10,17-18,24H,1,11-16,19-20H2,2H3,(H,35,36,37)/t24-/m0/s1
InChIKeyDJRPCPJWIBWMJV-DEOSSOPVSA-N
XLogP4.72
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 72712895) is 7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)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-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)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(C(F)(F)F)c4)nc32)C1.
What is the InChIKey of 7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is DJRPCPJWIBWMJV-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H33F3N8O2/c1-3-27(43)40-12-11-24(20-40)42-28-21(19-41(30(42)44)23-7-5-4-6-8-23)18-35-29(37-28)36-22-9-10-26(25(17-22)31(32,33)34)39-15-13-38(2)14-16-39/h3-10,17-18,24H,1,11-16,19-20H2,2H3,(H,35,36,37)/t24-/m0/s1.
What are the key properties of 7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 606.65 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 72712895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).