1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile

C22H24ClF3N6O — CID 155686774

IUPAC1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile
SMILESC[C@@H](/N=C1\NC(C)(Cl)NC2=C1CN(C(=O)C1(C#N)CC1)CC2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24ClF3N6O/c1-12(13-7-14(22(24,25)26)9-15(28)8-13)29-18-16-10-32(19(33)21(11-27)4-5-21)6-3-17(16)30-20(2,23)31-18/h7-9,12,30H,3-6,10,28H2,1-2H3,(H,29,31)/t12-,20?/m1/s1
InChIKeyNUXWQYDGMQVVME-ZRIYNBNISA-N
MW480.92 g/mol
LogP3.64
Rot. Bonds3

About 1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile

1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 155686774) has the molecular formula C22H24ClF3N6O and a molecular weight of 480.92 g/mol. Its IUPAC name is 1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile
PubChem CID155686774
Molecular FormulaC22H24ClF3N6O
Molecular Weight480.92 g/mol
Exact Mass480.17
IUPAC Name1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile
SMILESC[C@@H](/N=C1\NC(C)(Cl)NC2=C1CN(C(=O)C1(C#N)CC1)CC2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24ClF3N6O/c1-12(13-7-14(22(24,25)26)9-15(28)8-13)29-18-16-10-32(19(33)21(11-27)4-5-21)6-3-17(16)30-20(2,23)31-18/h7-9,12,30H,3-6,10,28H2,1-2H3,(H,29,31)/t12-,20?/m1/s1
InChIKeyNUXWQYDGMQVVME-ZRIYNBNISA-N
XLogP3.64
TPSA106.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[7-[1-[3-Amino-5-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone
CID 166476215
[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methylcyclopropyl)methanone
CID 166476495

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile (CID 155686774) is 1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile is C[C@@H](/N=C1\NC(C)(Cl)NC2=C1CN(C(=O)C1(C#N)CC1)CC2)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile?
The InChIKey is NUXWQYDGMQVVME-ZRIYNBNISA-N. The full InChI is InChI=1S/C22H24ClF3N6O/c1-12(13-7-14(22(24,25)26)9-15(28)8-13)29-18-16-10-32(19(33)21(11-27)4-5-21)6-3-17(16)30-20(2,23)31-18/h7-9,12,30H,3-6,10,28H2,1-2H3,(H,29,31)/t12-,20?/m1/s1.
What are the key properties of 1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile?
1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 480.92 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-2-methyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155686774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).