N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide

C27H30N8O2 — CID 118475668

IUPACN-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CN2C(=O)NCc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C27H30N8O2/c1-3-24(36)30-22-6-4-5-19(15-22)18-35-25-20(17-29-27(35)37)16-28-26(32-25)31-21-7-9-23(10-8-21)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14,17-18H2,2H3,(H,29,37)(H,30,36)(H,28,31,32)
InChIKeyAGBKFEBNVRZSLE-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.33
Rot. Bonds7

About N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide

N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide (PubChem CID 118475668) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
PubChem CID118475668
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC NameN-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CN2C(=O)NCc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C27H30N8O2/c1-3-24(36)30-22-6-4-5-19(15-22)18-35-25-20(17-29-27(35)37)16-28-26(32-25)31-21-7-9-23(10-8-21)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14,17-18H2,2H3,(H,29,37)(H,30,36)(H,28,31,32)
InChIKeyAGBKFEBNVRZSLE-UHFFFAOYSA-N
XLogP3.33
TPSA105.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.33
H-Bond Donors ≤ 53
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'}

Analyze N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

Prt-060318
CID 11493841
Narazaciclib
CID 56649281
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
8-methyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328637
Pyrido[2,3-d]pyrimidin-7-one deriv. 26
CID 5328639
8-ethyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328647
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 34
CID 5330220
8-Ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330223
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 39
CID 5330225
2-(phenylamino)-8-propyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330226
8-sec-Butyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330227

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide (CID 118475668) is N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CN2C(=O)NCc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1.
What is the InChIKey of N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is AGBKFEBNVRZSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-3-24(36)30-22-6-4-5-19(15-22)18-35-25-20(17-29-27(35)37)16-28-26(32-25)31-21-7-9-23(10-8-21)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14,17-18H2,2H3,(H,29,37)(H,30,36)(H,28,31,32).
What are the key properties of N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?
N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 498.59 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).