4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide

C19H17ClF3N5O — CID 159617094

IUPAC4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide
SMILESCCC[C@@H](Nc1ncnc2c(C(N)=O)nccc12)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3N5O/c1-2-3-14(10-4-5-13(20)12(8-10)19(21,22)23)28-18-11-6-7-25-16(17(24)29)15(11)26-9-27-18/h4-9,14H,2-3H2,1H3,(H2,24,29)(H,26,27,28)/t14-/m1/s1
InChIKeyMNKMNGQEHDNTAE-CQSZACIVSA-N
MW423.83 g/mol
LogP4.75
Rot. Bonds6

About 4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide

4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide (PubChem CID 159617094) has the molecular formula C19H17ClF3N5O and a molecular weight of 423.83 g/mol. Its IUPAC name is 4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide
PubChem CID159617094
Molecular FormulaC19H17ClF3N5O
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC Name4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide
SMILESCCC[C@@H](Nc1ncnc2c(C(N)=O)nccc12)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3N5O/c1-2-3-14(10-4-5-13(20)12(8-10)19(21,22)23)28-18-11-6-7-25-16(17(24)29)15(11)26-9-27-18/h4-9,14H,2-3H2,1H3,(H2,24,29)(H,26,27,28)/t14-/m1/s1
InChIKeyMNKMNGQEHDNTAE-CQSZACIVSA-N
XLogP4.75
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1R)-1-[4-methyl-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
CID 148641524
4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763498
4-[[2-(methylamino)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
CID 123368165
4-[[(1R)-1-(3-chlorophenyl)butyl]amino]-6-methoxyquinazoline-8-carboxamide
CID 158319188
4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
CID 161327340
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207635
(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269027
4-[[(1S)-2-(ethylamino)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
CID 142799784
(3R)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171242218
4-[[1-(3-aminophenyl)-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763260
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 77305921
[4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate
CID 121433562

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide (CID 159617094) is 4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide is CCC[C@@H](Nc1ncnc2c(C(N)=O)nccc12)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide?
The InChIKey is MNKMNGQEHDNTAE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17ClF3N5O/c1-2-3-14(10-4-5-13(20)12(8-10)19(21,22)23)28-18-11-6-7-25-16(17(24)29)15(11)26-9-27-18/h4-9,14H,2-3H2,1H3,(H2,24,29)(H,26,27,28)/t14-/m1/s1.
What are the key properties of 4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide?
4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide has a molecular weight of 423.83 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butyl]amino]pyrido[3,4-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 159617094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).