4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid

C20H19F4N5O2 — CID 142799814

IUPAC4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
SMILESCC(C)NC[C@@H](Nc1ncnc2c(C(=O)O)ccnc12)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F4N5O2/c1-10(2)26-8-15(11-3-4-14(21)13(7-11)20(22,23)24)29-18-17-16(27-9-28-18)12(19(30)31)5-6-25-17/h3-7,9-10,15,26H,8H2,1-2H3,(H,30,31)(H,27,28,29)/t15-/m1/s1
InChIKeyCNPMJXPYIKHXPR-OAHLLOKOSA-N
MW437.40 g/mol
LogP4.03
Rot. Bonds7

About 4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid

4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid (PubChem CID 142799814) has the molecular formula C20H19F4N5O2 and a molecular weight of 437.40 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
PubChem CID142799814
Molecular FormulaC20H19F4N5O2
Molecular Weight437.40 g/mol
Exact Mass437.15
IUPAC Name4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
SMILESCC(C)NC[C@@H](Nc1ncnc2c(C(=O)O)ccnc12)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F4N5O2/c1-10(2)26-8-15(11-3-4-14(21)13(7-11)20(22,23)24)29-18-17-16(27-9-28-18)12(19(30)31)5-6-25-17/h3-7,9-10,15,26H,8H2,1-2H3,(H,30,31)(H,27,28,29)/t15-/m1/s1
InChIKeyCNPMJXPYIKHXPR-OAHLLOKOSA-N
XLogP4.03
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinic acid
CID 49863891
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248
5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319610
5-[3-(Trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326157
3-(Cyclopropylamino)-5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326158
US10087188, Example 24
CID 121455749
3-(Trifluoromethyl)-2-(5-(5-(trifluoromethyl)pyridin-2-ylamino)-1,8-naphthyridin-2-yl)isonicotinic acid
CID 49863868
4-[[2-Amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid
CID 166627632
3-Ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53322237
Benzoic acid, 4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)-3,5-dimethyl-
CID 283187
3-(Methylamino)-5-(phenylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57500641

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The IUPAC name of 4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid (CID 142799814) is 4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The canonical SMILES for 4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid is CC(C)NC[C@@H](Nc1ncnc2c(C(=O)O)ccnc12)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The InChIKey is CNPMJXPYIKHXPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19F4N5O2/c1-10(2)26-8-15(11-3-4-14(21)13(7-11)20(22,23)24)29-18-17-16(27-9-28-18)12(19(30)31)5-6-25-17/h3-7,9-10,15,26H,8H2,1-2H3,(H,30,31)(H,27,28,29)/t15-/m1/s1.
What are the key properties of 4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid has a molecular weight of 437.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid is sourced from PubChem (CID 142799814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).