N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane

C31H38N8O5 — CID 142304220

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane
SMILESC=CC(=O)Nc1cc(Nc2ncc3c(C)cc(=O)n(-c4cccc([N+](=O)[O-])c4)c3n2)c(OC)cc1N(C)CCN(C)C.CC
InChIInChI=1S/C29H32N8O5.C2H6/c1-7-26(38)31-22-15-23(25(42-6)16-24(22)35(5)12-11-34(3)4)32-29-30-17-21-18(2)13-27(39)36(28(21)33-29)19-9-8-10-20(14-19)37(40)41;1-2/h7-10,13-17H,1,11-12H2,2-6H3,(H,31,38)(H,30,32,33);1-2H3
InChIKeyOMCUKANXOFYFDW-UHFFFAOYSA-N
MW602.70 g/mol
LogP4.90
Rot. Bonds11

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane (PubChem CID 142304220) has the molecular formula C31H38N8O5 and a molecular weight of 602.70 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane
PubChem CID142304220
Molecular FormulaC31H38N8O5
Molecular Weight602.70 g/mol
Exact Mass602.30
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane
SMILESC=CC(=O)Nc1cc(Nc2ncc3c(C)cc(=O)n(-c4cccc([N+](=O)[O-])c4)c3n2)c(OC)cc1N(C)CCN(C)C.CC
InChIInChI=1S/C29H32N8O5.C2H6/c1-7-26(38)31-22-15-23(25(42-6)16-24(22)35(5)12-11-34(3)4)32-29-30-17-21-18(2)13-27(39)36(28(21)33-29)19-9-8-10-20(14-19)37(40)41;1-2/h7-10,13-17H,1,11-12H2,2-6H3,(H,31,38)(H,30,32,33);1-2H3
InChIKeyOMCUKANXOFYFDW-UHFFFAOYSA-N
XLogP4.90
TPSA147.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 142304271
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 155229912
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155680259
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126670390
N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130196997
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(2-oxo-1-phenyl-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl)amino]phenyl]prop-2-enamide
CID 178145758
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 126670451
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide
CID 162691569
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118913163
N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 122474439
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methoxyindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437459
N-[5-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 165117089

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane (CID 142304220) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane is C=CC(=O)Nc1cc(Nc2ncc3c(C)cc(=O)n(-c4cccc([N+](=O)[O-])c4)c3n2)c(OC)cc1N(C)CCN(C)C.CC.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane?
The InChIKey is OMCUKANXOFYFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O5.C2H6/c1-7-26(38)31-22-15-23(25(42-6)16-24(22)35(5)12-11-34(3)4)32-29-30-17-21-18(2)13-27(39)36(28(21)33-29)19-9-8-10-20(14-19)37(40)41;1-2/h7-10,13-17H,1,11-12H2,2-6H3,(H,31,38)(H,30,32,33);1-2H3.
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane has a molecular weight of 602.70 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-8-(3-nitrophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane is sourced from PubChem (CID 142304220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).