2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine

C22H24F3N7O3 — CID 170156089

IUPAC2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCN(C)c1nc(NCCc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc2n1
InChIInChI=1S/C22H24F3N7O3/c1-30(2)21-28-18-13-27-19(31-5-7-35-8-6-31)12-17(18)20(29-21)26-4-3-14-9-15(22(23,24)25)11-16(10-14)32(33)34/h9-13H,3-8H2,1-2H3,(H,26,28,29)
InChIKeyHXRILFOJOFCOTB-UHFFFAOYSA-N
MW491.47 g/mol
LogP3.51
Rot. Bonds7

About 2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine

2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 170156089) has the molecular formula C22H24F3N7O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID170156089
Molecular FormulaC22H24F3N7O3
Molecular Weight491.47 g/mol
Exact Mass491.19
IUPAC Name2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCN(C)c1nc(NCCc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc2n1
InChIInChI=1S/C22H24F3N7O3/c1-30(2)21-28-18-13-27-19(31-5-7-35-8-6-31)12-17(18)20(29-21)26-4-3-14-9-15(22(23,24)25)11-16(10-14)32(33)34/h9-13H,3-8H2,1-2H3,(H,26,28,29)
InChIKeyHXRILFOJOFCOTB-UHFFFAOYSA-N
XLogP3.51
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 170156456
N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6-dipyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 170156133
N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 60504922
4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine
CID 67337253
N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-chloro-3-(4-ethylpiperazin-1-yl)-1,6-naphthyridin-5-amine
CID 170155884
[2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
CID 166476254
6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3711625
N-[2-(6-morpholin-4-yl-3-pyridinyl)butan-2-yl]-5-nitropyridin-2-amine
CID 70019722
N-[2-(4-ethylphenyl)ethyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 3716179
4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine
CID 176726100
4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide
CID 170171269
2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine
CID 155524716

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine (CID 170156089) is 2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine is CN(C)c1nc(NCCc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc2n1.
What is the InChIKey of 2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is HXRILFOJOFCOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3/c1-30(2)21-28-18-13-27-19(31-5-7-35-8-6-31)12-17(18)20(29-21)26-4-3-14-9-15(22(23,24)25)11-16(10-14)32(33)34/h9-13H,3-8H2,1-2H3,(H,26,28,29).
What are the key properties of 2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine?
2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 491.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-6-morpholin-4-yl-4-N-[2-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 170156089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).