3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid

C29H30ClF3N4O4 — CID 71184591

IUPAC3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCc3c(ncnc3-c3cccc(C(=O)O)c3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29ClN4O2.C2HF3O2/c28-21-6-2-5-20(14-21)27(16-29)10-7-22(8-11-27)32-12-9-23-24(15-32)30-17-31-25(23)18-3-1-4-19(13-18)26(33)34;3-2(4,5)1(6)7/h1-6,13-14,17,22H,7-12,15-16,29H2,(H,33,34);(H,6,7)
InChIKeyDVQUHRMBIQTYSJ-UHFFFAOYSA-N
MW591.03 g/mol
LogP5.33
Rot. Bonds5

About 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 71184591) has the molecular formula C29H30ClF3N4O4 and a molecular weight of 591.03 g/mol. Its IUPAC name is 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID71184591
Molecular FormulaC29H30ClF3N4O4
Molecular Weight591.03 g/mol
Exact Mass590.19
IUPAC Name3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCc3c(ncnc3-c3cccc(C(=O)O)c3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29ClN4O2.C2HF3O2/c28-21-6-2-5-20(14-21)27(16-29)10-7-22(8-11-27)32-12-9-23-24(15-32)30-17-31-25(23)18-3-1-4-19(13-18)26(33)34;3-2(4,5)1(6)7/h1-6,13-14,17,22H,7-12,15-16,29H2,(H,33,34);(H,6,7)
InChIKeyDVQUHRMBIQTYSJ-UHFFFAOYSA-N
XLogP5.33
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.03
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 71184591) is 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid is NCC1(c2cccc(Cl)c2)CCC(N2CCc3c(ncnc3-c3cccc(C(=O)O)c3)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DVQUHRMBIQTYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2.C2HF3O2/c28-21-6-2-5-20(14-21)27(16-29)10-7-22(8-11-27)32-12-9-23-24(15-32)30-17-31-25(23)18-3-1-4-19(13-18)26(33)34;3-2(4,5)1(6)7/h1-6,13-14,17,22H,7-12,15-16,29H2,(H,33,34);(H,6,7).
What are the key properties of 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid?
3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 591.03 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71184591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).