(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid

C22H24F3N5O4 — CID 139501171

IUPAC(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid
SMILESCOc1ccc(CNc2nc(N[C@H](CCCC(F)(F)F)C(=O)O)c3ncccc3n2)c(OC)c1
InChIInChI=1S/C22H24F3N5O4/c1-33-14-8-7-13(17(11-14)34-2)12-27-21-29-15-6-4-10-26-18(15)19(30-21)28-16(20(31)32)5-3-9-22(23,24)25/h4,6-8,10-11,16H,3,5,9,12H2,1-2H3,(H,31,32)(H2,27,28,29,30)/t16-/m1/s1
InChIKeyHFMTWQPRAXRVKX-MRXNPFEDSA-N
MW479.46 g/mol
LogP4.25
Rot. Bonds11

About (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid

(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid (PubChem CID 139501171) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid
PubChem CID139501171
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Name(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid
SMILESCOc1ccc(CNc2nc(N[C@H](CCCC(F)(F)F)C(=O)O)c3ncccc3n2)c(OC)c1
InChIInChI=1S/C22H24F3N5O4/c1-33-14-8-7-13(17(11-14)34-2)12-27-21-29-15-6-4-10-26-18(15)19(30-21)28-16(20(31)32)5-3-9-22(23,24)25/h4,6-8,10-11,16H,3,5,9,12H2,1-2H3,(H,31,32)(H2,27,28,29,30)/t16-/m1/s1
InChIKeyHFMTWQPRAXRVKX-MRXNPFEDSA-N
XLogP4.25
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N6-[(2,4,6-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine
CID 479414
N-[(2,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 3235011
5-[(4-Methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891882
4-[(2,4-Dimethoxyphenyl)methyl]-2-piperazin-1-ylpyrido[3,2-d]pyrimidine
CID 155556168
(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 50919365
5-[(4-Methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 53313052
4-{[(1R)-1-cyclobutylethyl]amino}-5-[2-methoxy-4-(trifluoromethoxy) benzyl]-6-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 76684025
2-[[2-[4-(2-Ethoxyphenyl)phenyl]pyrido[3,4-d]pyrimidin-4-yl]amino]propanoic acid
CID 171346186
1-[4-[1-[2-(Cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxyphenyl]ethanol;2,2,2-trifluoroacetic acid
CID 127024551
2-[(4-Methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-3-carboxylic acid
CID 163409238
3-[(4-Methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid
CID 163409300
3-[5-(2,6-Dimethoxyphenyl)pyridin-2-yl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
CID 11465381

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid?
The IUPAC name of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid (CID 139501171) is (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid?
The canonical SMILES for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid is COc1ccc(CNc2nc(N[C@H](CCCC(F)(F)F)C(=O)O)c3ncccc3n2)c(OC)c1.
What is the InChIKey of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid?
The InChIKey is HFMTWQPRAXRVKX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24F3N5O4/c1-33-14-8-7-13(17(11-14)34-2)12-27-21-29-15-6-4-10-26-18(15)19(30-21)28-16(20(31)32)5-3-9-22(23,24)25/h4,6-8,10-11,16H,3,5,9,12H2,1-2H3,(H,31,32)(H2,27,28,29,30)/t16-/m1/s1.
What are the key properties of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid?
(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid has a molecular weight of 479.46 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6,6,6-trifluorohexanoic acid is sourced from PubChem (CID 139501171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).