6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine

C17H12BrClF3N5O2 — CID 163365720

IUPAC6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(Br)c(Cl)nc2n1
InChIInChI=1S/C17H12BrClF3N5O2/c1-7(9-3-10(17(20,21)22)5-11(4-9)27(28)29)23-15-12-6-13(18)14(19)26-16(12)25-8(2)24-15/h3-7H,1-2H3,(H,23,24,25,26)/t7-/m1/s1
InChIKeyXQDKQPMCXZYJAA-SSDOTTSWSA-N
MW490.67 g/mol
LogP5.85
Rot. Bonds4

About 6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine

6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 163365720) has the molecular formula C17H12BrClF3N5O2 and a molecular weight of 490.67 g/mol. Its IUPAC name is 6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
PubChem CID163365720
Molecular FormulaC17H12BrClF3N5O2
Molecular Weight490.67 g/mol
Exact Mass488.98
IUPAC Name6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(Br)c(Cl)nc2n1
InChIInChI=1S/C17H12BrClF3N5O2/c1-7(9-3-10(17(20,21)22)5-11(4-9)27(28)29)23-15-12-6-13(18)14(19)26-16(12)25-8(2)24-15/h3-7H,1-2H3,(H,23,24,25,26)/t7-/m1/s1
InChIKeyXQDKQPMCXZYJAA-SSDOTTSWSA-N
XLogP5.85
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 165179302
7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine
CID 172696423
3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine
CID 170171216
6-(2-cyclopropylethynyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365693
6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 172843455
2-methyl-6-(3-methyl-4-pyridinyl)-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine
CID 172732253
2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine
CID 172858439
tert-butyl 2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162513095
7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine
CID 163795756
dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate
CID 175390914
2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 169132985
4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 175758732

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine (CID 163365720) is 6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(Br)c(Cl)nc2n1.
What is the InChIKey of 6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is XQDKQPMCXZYJAA-SSDOTTSWSA-N. The full InChI is InChI=1S/C17H12BrClF3N5O2/c1-7(9-3-10(17(20,21)22)5-11(4-9)27(28)29)23-15-12-6-13(18)14(19)26-16(12)25-8(2)24-15/h3-7H,1-2H3,(H,23,24,25,26)/t7-/m1/s1.
What are the key properties of 6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine?
6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 490.67 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 163365720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).