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

C32H38N8O2 — CID 72712892

IUPAC7-[4-[2-(4-methylpiperazin-1-yl)ethyl]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(CCN5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C32H38N8O2/c1-3-29(41)38-16-14-28(23-38)40-30-25(22-39(32(40)42)27-7-5-4-6-8-27)21-33-31(35-30)34-26-11-9-24(10-12-26)13-15-37-19-17-36(2)18-20-37/h3-12,21,28H,1,13-20,22-23H2,2H3,(H,33,34,35)/t28-/m0/s1
InChIKeyNHCQCTRJCYFSFH-NDEPHWFRSA-N
MW566.71 g/mol
LogP3.74
Rot. Bonds8

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

7-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 72712892) has the molecular formula C32H38N8O2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 7-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID72712892
Molecular FormulaC32H38N8O2
Molecular Weight566.71 g/mol
Exact Mass566.31
IUPAC Name7-[4-[2-(4-methylpiperazin-1-yl)ethyl]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(CCN5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C32H38N8O2/c1-3-29(41)38-16-14-28(23-38)40-30-25(22-39(32(40)42)27-7-5-4-6-8-27)21-33-31(35-30)34-26-11-9-24(10-12-26)13-15-37-19-17-36(2)18-20-37/h3-12,21,28H,1,13-20,22-23H2,2H3,(H,33,34,35)/t28-/m0/s1
InChIKeyNHCQCTRJCYFSFH-NDEPHWFRSA-N
XLogP3.74
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 72712892) is 7-[4-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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(CCN5CCN(C)CC5)cc4)nc32)C1.
What is the InChIKey of 7-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is NHCQCTRJCYFSFH-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38N8O2/c1-3-29(41)38-16-14-28(23-38)40-30-25(22-39(32(40)42)27-7-5-4-6-8-27)21-33-31(35-30)34-26-11-9-24(10-12-26)13-15-37-19-17-36(2)18-20-37/h3-12,21,28H,1,13-20,22-23H2,2H3,(H,33,34,35)/t28-/m0/s1.
What are the key properties of 7-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 566.71 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 72712892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).