4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

C30H32F3N5O2 — CID 76683804

IUPAC4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
SMILESCc1c(-c2cc(C(C)C)ccn2)n(Cc2ccc(C(F)(F)F)cc2)c2c(N[C@H](C)C3CCC3)nc(C(=O)O)nc12
InChIInChI=1S/C30H32F3N5O2/c1-16(2)21-12-13-34-23(14-21)25-17(3)24-26(38(25)15-19-8-10-22(11-9-19)30(31,32)33)27(37-28(36-24)29(39)40)35-18(4)20-6-5-7-20/h8-14,16,18,20H,5-7,15H2,1-4H3,(H,39,40)(H,35,36,37)/t18-/m1/s1
InChIKeyAPXXDNUBPLJXKY-GOSISDBHSA-N
MW551.61 g/mol
LogP7.29
Rot. Bonds8

About 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (PubChem CID 76683804) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
PubChem CID76683804
Molecular FormulaC30H32F3N5O2
Molecular Weight551.61 g/mol
Exact Mass551.25
IUPAC Name4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
SMILESCc1c(-c2cc(C(C)C)ccn2)n(Cc2ccc(C(F)(F)F)cc2)c2c(N[C@H](C)C3CCC3)nc(C(=O)O)nc12
InChIInChI=1S/C30H32F3N5O2/c1-16(2)21-12-13-34-23(14-21)25-17(3)24-26(38(25)15-19-8-10-22(11-9-19)30(31,32)33)27(37-28(36-24)29(39)40)35-18(4)20-6-5-7-20/h8-14,16,18,20H,5-7,15H2,1-4H3,(H,39,40)(H,35,36,37)/t18-/m1/s1
InChIKeyAPXXDNUBPLJXKY-GOSISDBHSA-N
XLogP7.29
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic 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 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (CID 76683804) is 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is Cc1c(-c2cc(C(C)C)ccn2)n(Cc2ccc(C(F)(F)F)cc2)c2c(N[C@H](C)C3CCC3)nc(C(=O)O)nc12.
What is the InChIKey of 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The InChIKey is APXXDNUBPLJXKY-GOSISDBHSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c1-16(2)21-12-13-34-23(14-21)25-17(3)24-26(38(25)15-19-8-10-22(11-9-19)30(31,32)33)27(37-28(36-24)29(39)40)35-18(4)20-6-5-7-20/h8-14,16,18,20H,5-7,15H2,1-4H3,(H,39,40)(H,35,36,37)/t18-/m1/s1.
What are the key properties of 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid has a molecular weight of 551.61 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 76683804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).