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

C27H30N8O2 — CID 57341104

IUPACN-[3-[3-methyl-7-[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)cc4)nc32)c1
InChIInChI=1S/C27H30N8O2/c1-4-24(36)29-21-6-5-7-23(16-21)35-25-19(18-33(3)27(35)37)17-28-26(31-25)30-20-8-10-22(11-9-20)34-14-12-32(2)13-15-34/h4-11,16-17H,1,12-15,18H2,2-3H3,(H,29,36)(H,28,30,31)
InChIKeyLMGUBGLYTIBZRC-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.80
Rot. Bonds6

About N-[3-[3-methyl-7-[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-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 57341104) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[3-[3-methyl-7-[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-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
PubChem CID57341104
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC NameN-[3-[3-methyl-7-[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)cc4)nc32)c1
InChIInChI=1S/C27H30N8O2/c1-4-24(36)29-21-6-5-7-23(16-21)35-25-19(18-33(3)27(35)37)17-28-26(31-25)30-20-8-10-22(11-9-20)34-14-12-32(2)13-15-34/h4-11,16-17H,1,12-15,18H2,2-3H3,(H,29,36)(H,28,30,31)
InChIKeyLMGUBGLYTIBZRC-UHFFFAOYSA-N
XLogP3.80
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.80
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-[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-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 57341104) is N-[3-[3-methyl-7-[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-[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-[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)cc4)nc32)c1.
What is the InChIKey of N-[3-[3-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is LMGUBGLYTIBZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-4-24(36)29-21-6-5-7-23(16-21)35-25-19(18-33(3)27(35)37)17-28-26(31-25)30-20-8-10-22(11-9-20)34-14-12-32(2)13-15-34/h4-11,16-17H,1,12-15,18H2,2-3H3,(H,29,36)(H,28,30,31).
What are the key properties of N-[3-[3-methyl-7-[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-[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 498.59 g/mol, XLogP of 3.80, 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-[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 57341104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).