N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

C30H34N8O3 — CID 122484734

IUPACN-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)c1
InChIInChI=1S/C30H34N8O3/c1-6-26(39)32-21-8-7-9-23(17-21)38-27-24(28(40)37(19(2)3)30(38)41)18-31-29(34-27)33-22-10-11-25(20(4)16-22)36-14-12-35(5)13-15-36/h6-11,16-19H,1,12-15H2,2-5H3,(H,32,39)(H,31,33,34)
InChIKeyHPMZWNAUYGUQTC-UHFFFAOYSA-N
MW554.66 g/mol
LogP3.45
Rot. Bonds7

About N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 122484734) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
PubChem CID122484734
Molecular FormulaC30H34N8O3
Molecular Weight554.66 g/mol
Exact Mass554.28
IUPAC NameN-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)c1
InChIInChI=1S/C30H34N8O3/c1-6-26(39)32-21-8-7-9-23(17-21)38-27-24(28(40)37(19(2)3)30(38)41)18-31-29(34-27)33-22-10-11-25(20(4)16-22)36-14-12-35(5)13-15-36/h6-11,16-19H,1,12-15H2,2-5H3,(H,32,39)(H,31,33,34)
InChIKeyHPMZWNAUYGUQTC-UHFFFAOYSA-N
XLogP3.45
TPSA117.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 122484734) is N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)c1.
What is the InChIKey of N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is HPMZWNAUYGUQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-6-26(39)32-21-8-7-9-23(17-21)38-27-24(28(40)37(19(2)3)30(38)41)18-31-29(34-27)33-22-10-11-25(20(4)16-22)36-14-12-35(5)13-15-36/h6-11,16-19H,1,12-15H2,2-5H3,(H,32,39)(H,31,33,34).
What are the key properties of N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 554.66 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122484734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).