N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

C28H32N8O2 — CID 57341298

IUPACN-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)c1
InChIInChI=1S/C28H32N8O2/c1-5-25(37)30-21-7-6-8-23(16-21)36-26-20(18-34(4)28(36)38)17-29-27(32-26)31-24-10-9-22(15-19(24)2)35-13-11-33(3)12-14-35/h5-10,15-17H,1,11-14,18H2,2-4H3,(H,30,37)(H,29,31,32)
InChIKeyZZGGOXMEIWLVTJ-UHFFFAOYSA-N
MW512.62 g/mol
LogP4.11
Rot. Bonds6

About N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 57341298) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
PubChem CID57341298
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC NameN-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)c1
InChIInChI=1S/C28H32N8O2/c1-5-25(37)30-21-7-6-8-23(16-21)36-26-20(18-34(4)28(36)38)17-29-27(32-26)31-24-10-9-22(15-19(24)2)35-13-11-33(3)12-14-35/h5-10,15-17H,1,11-14,18H2,2-4H3,(H,30,37)(H,29,31,32)
InChIKeyZZGGOXMEIWLVTJ-UHFFFAOYSA-N
XLogP4.11
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.11
H-Bond Donors ≤ 52
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 N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 57341298) is N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)c1.
What is the InChIKey of N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is ZZGGOXMEIWLVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-5-25(37)30-21-7-6-8-23(16-21)36-26-20(18-34(4)28(36)38)17-29-27(32-26)31-24-10-9-22(15-19(24)2)35-13-11-33(3)12-14-35/h5-10,15-17H,1,11-14,18H2,2-4H3,(H,30,37)(H,29,31,32).
What are the key properties of N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 512.62 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 57341298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).