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

C30H34N8O2 — CID 72712889

IUPAC7-[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)cc4)nc32)C1
InChIInChI=1S/C30H34N8O2/c1-3-27(39)36-14-13-26(21-36)38-28-22(20-37(30(38)40)25-7-5-4-6-8-25)19-31-29(33-28)32-23-9-11-24(12-10-23)35-17-15-34(2)16-18-35/h3-12,19,26H,1,13-18,20-21H2,2H3,(H,31,32,33)/t26-/m0/s1
InChIKeyPYBABMFTQNANEK-SANMLTNESA-N
MW538.66 g/mol
LogP3.71
Rot. Bonds6

About 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

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 (PubChem CID 72712889) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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 CID72712889
Molecular FormulaC30H34N8O2
Molecular Weight538.66 g/mol
Exact Mass538.28
IUPAC Name7-[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)cc4)nc32)C1
InChIInChI=1S/C30H34N8O2/c1-3-27(39)36-14-13-26(21-36)38-28-22(20-37(30(38)40)25-7-5-4-6-8-25)19-31-29(33-28)32-23-9-11-24(12-10-23)35-17-15-34(2)16-18-35/h3-12,19,26H,1,13-18,20-21H2,2H3,(H,31,32,33)/t26-/m0/s1
InChIKeyPYBABMFTQNANEK-SANMLTNESA-N
XLogP3.71
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 53.71
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

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
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
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-anilino-3-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 141384817
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
1-[3-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 72703146
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341490
1-[(3S)-3-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-8-phenylsulfanylpurin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 162356158
3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 162766752
1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one
CID 72703144
8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 156748035
7-cyclopropyl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 70951109

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1.
What is the InChIKey of 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?
The InChIKey is PYBABMFTQNANEK-SANMLTNESA-N. The full InChI is InChI=1S/C30H34N8O2/c1-3-27(39)36-14-13-26(21-36)38-28-22(20-37(30(38)40)25-7-5-4-6-8-25)19-31-29(33-28)32-23-9-11-24(12-10-23)35-17-15-34(2)16-18-35/h3-12,19,26H,1,13-18,20-21H2,2H3,(H,31,32,33)/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 538.66 g/mol, XLogP of 3.71, 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)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 72712889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).