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

C31H35N7O2 — CID 72712891

IUPAC7-[4-(1-methylpiperidin-4-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(C5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C31H35N7O2/c1-3-28(39)36-18-15-27(21-36)38-29-24(20-37(31(38)40)26-7-5-4-6-8-26)19-32-30(34-29)33-25-11-9-22(10-12-25)23-13-16-35(2)17-14-23/h3-12,19,23,27H,1,13-18,20-21H2,2H3,(H,32,33,34)/t27-/m0/s1
InChIKeyMMNBFIZFTKJPBY-MHZLTWQESA-N
MW537.67 g/mol
LogP4.76
Rot. Bonds6

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

7-[4-(1-methylpiperidin-4-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 72712891) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 7-[4-(1-methylpiperidin-4-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[4-(1-methylpiperidin-4-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID72712891
Molecular FormulaC31H35N7O2
Molecular Weight537.67 g/mol
Exact Mass537.29
IUPAC Name7-[4-(1-methylpiperidin-4-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(C5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C31H35N7O2/c1-3-28(39)36-18-15-27(21-36)38-29-24(20-37(31(38)40)26-7-5-4-6-8-26)19-32-30(34-29)33-25-11-9-22(10-12-25)23-13-16-35(2)17-14-23/h3-12,19,23,27H,1,13-18,20-21H2,2H3,(H,32,33,34)/t27-/m0/s1
InChIKeyMMNBFIZFTKJPBY-MHZLTWQESA-N
XLogP4.76
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-[4-(1-methylpiperidin-4-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-[4-(1-methylpiperidin-4-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 72712891) is 7-[4-(1-methylpiperidin-4-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-[4-(1-methylpiperidin-4-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-[4-(1-methylpiperidin-4-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(C5CCN(C)CC5)cc4)nc32)C1.
What is the InChIKey of 7-[4-(1-methylpiperidin-4-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is MMNBFIZFTKJPBY-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35N7O2/c1-3-28(39)36-18-15-27(21-36)38-29-24(20-37(31(38)40)26-7-5-4-6-8-26)19-32-30(34-29)33-25-11-9-22(10-12-25)23-13-16-35(2)17-14-23/h3-12,19,23,27H,1,13-18,20-21H2,2H3,(H,32,33,34)/t27-/m0/s1.
What are the key properties of 7-[4-(1-methylpiperidin-4-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-[4-(1-methylpiperidin-4-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 537.67 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-methylpiperidin-4-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 72712891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).