4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid

C19H21N5O2 — CID 91960995

IUPAC4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
SMILESCc1cc2c(NCc3ccc(C(=O)O)cc3)nc(N3CCCC3)nc2[nH]1
InChIInChI=1S/C19H21N5O2/c1-12-10-15-16(20-11-13-4-6-14(7-5-13)18(25)26)22-19(23-17(15)21-12)24-8-2-3-9-24/h4-7,10H,2-3,8-9,11H2,1H3,(H,25,26)(H2,20,21,22,23)
InChIKeyWKKVCWDAXJMPAD-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.18
Rot. Bonds5

About 4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid

4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid (PubChem CID 91960995) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
PubChem CID91960995
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
SMILESCc1cc2c(NCc3ccc(C(=O)O)cc3)nc(N3CCCC3)nc2[nH]1
InChIInChI=1S/C19H21N5O2/c1-12-10-15-16(20-11-13-4-6-14(7-5-13)18(25)26)22-19(23-17(15)21-12)24-8-2-3-9-24/h4-7,10H,2-3,8-9,11H2,1H3,(H,25,26)(H2,20,21,22,23)
InChIKeyWKKVCWDAXJMPAD-UHFFFAOYSA-N
XLogP3.18
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
CID 110430514
6-methyl-N-(pyridin-2-ylmethyl)-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 91960947
4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 91961000
[4-[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 91960840
4-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]methyl]benzoic acid
CID 122034691
2-[(6-methyl-2-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-morpholin-4-ylethanone
CID 91961106
N-(3,4-difluorophenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 91960952
ethyl 1-(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 91960999
6-methyl-N-(4-phenoxyphenyl)-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 91961019
N-(5-chloro-2-methylphenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 91960897
N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 91960829
methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 101482366

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid (CID 91960995) is 4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid is Cc1cc2c(NCc3ccc(C(=O)O)cc3)nc(N3CCCC3)nc2[nH]1.
What is the InChIKey of 4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid?
The InChIKey is WKKVCWDAXJMPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12-10-15-16(20-11-13-4-6-14(7-5-13)18(25)26)22-19(23-17(15)21-12)24-8-2-3-9-24/h4-7,10H,2-3,8-9,11H2,1H3,(H,25,26)(H2,20,21,22,23).
What are the key properties of 4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid?
4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid has a molecular weight of 351.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 91960995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).