2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid

C29H30N10O4 — CID 170672849

IUPAC2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nccc(C(=O)O)n4)C3)cccc12
InChIInChI=1S/C29H30N10O4/c1-16-12-32-28(35-23-11-17(2)38(3)37-23)36-25(16)20-13-31-26-19(20)5-4-6-21(26)33-24(40)15-39-10-8-18(14-39)43-29-30-9-7-22(34-29)27(41)42/h4-7,9,11-13,18,31H,8,10,14-15H2,1-3H3,(H,33,40)(H,41,42)(H,32,35,36,37)/t18-/m0/s1
InChIKeyLJXQBSUEYSWQSF-SFHVURJKSA-N
MW582.63 g/mol
LogP3.30
Rot. Bonds9

About 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid

2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid (PubChem CID 170672849) has the molecular formula C29H30N10O4 and a molecular weight of 582.63 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid
PubChem CID170672849
Molecular FormulaC29H30N10O4
Molecular Weight582.63 g/mol
Exact Mass582.25
IUPAC Name2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nccc(C(=O)O)n4)C3)cccc12
InChIInChI=1S/C29H30N10O4/c1-16-12-32-28(35-23-11-17(2)38(3)37-23)36-25(16)20-13-31-26-19(20)5-4-6-21(26)33-24(40)15-39-10-8-18(14-39)43-29-30-9-7-22(34-29)27(41)42/h4-7,9,11-13,18,31H,8,10,14-15H2,1-3H3,(H,33,40)(H,41,42)(H,32,35,36,37)/t18-/m0/s1
InChIKeyLJXQBSUEYSWQSF-SFHVURJKSA-N
XLogP3.30
TPSA176.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-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 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid (CID 170672849) is 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nccc(C(=O)O)n4)C3)cccc12.
What is the InChIKey of 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid?
The InChIKey is LJXQBSUEYSWQSF-SFHVURJKSA-N. The full InChI is InChI=1S/C29H30N10O4/c1-16-12-32-28(35-23-11-17(2)38(3)37-23)36-25(16)20-13-31-26-19(20)5-4-6-21(26)33-24(40)15-39-10-8-18(14-39)43-29-30-9-7-22(34-29)27(41)42/h4-7,9,11-13,18,31H,8,10,14-15H2,1-3H3,(H,33,40)(H,41,42)(H,32,35,36,37)/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid?
2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid has a molecular weight of 582.63 g/mol, XLogP of 3.30, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 170672849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).