5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C31H29ClN8OS — CID 166039022

IUPAC5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(CNc2ncnc3c2c(Cl)cn3-c2nnc(COc3ccc4ccc(N5CCCC5)nc4c3)s2)cc1C
InChIInChI=1S/C31H29ClN8OS/c1-19-5-6-21(13-20(19)2)15-33-29-28-24(32)16-40(30(28)35-18-34-29)31-38-37-27(42-31)17-41-23-9-7-22-8-10-26(36-25(22)14-23)39-11-3-4-12-39/h5-10,13-14,16,18H,3-4,11-12,15,17H2,1-2H3,(H,33,34,35)
InChIKeyWVGKZPRNNJJXTK-UHFFFAOYSA-N
MW597.15 g/mol
LogP6.88
Rot. Bonds8

About 5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 166039022) has the molecular formula C31H29ClN8OS and a molecular weight of 597.15 g/mol. Its IUPAC name is 5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID166039022
Molecular FormulaC31H29ClN8OS
Molecular Weight597.15 g/mol
Exact Mass596.19
IUPAC Name5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(CNc2ncnc3c2c(Cl)cn3-c2nnc(COc3ccc4ccc(N5CCCC5)nc4c3)s2)cc1C
InChIInChI=1S/C31H29ClN8OS/c1-19-5-6-21(13-20(19)2)15-33-29-28-24(32)16-40(30(28)35-18-34-29)31-38-37-27(42-31)17-41-23-9-7-22-8-10-26(36-25(22)14-23)39-11-3-4-12-39/h5-10,13-14,16,18H,3-4,11-12,15,17H2,1-2H3,(H,33,34,35)
InChIKeyWVGKZPRNNJJXTK-UHFFFAOYSA-N
XLogP6.88
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.15
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1,3,4-thiadiazol-2-yl]methoxy]-N-methylquinolin-2-amine
CID 156303968
7-[[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-ethylquinolin-2-amine
CID 156303974
7-[[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methoxy]-N-methylquinolin-2-amine
CID 156303990
7-[[6-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]methoxy]-N-methylquinolin-2-amine
CID 156304011
7-[[4-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1,3-thiazol-2-yl]methoxy]-N-methylquinolin-2-amine
CID 156304049
7-[2-[(2-Pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3-thiazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304106
5-Chloro-7-[2-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3-thiazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 156296248
5-Chloro-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156303934
5-Chloro-7-[3-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156303972
7-[[6-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)pyrimidin-4-yl]methoxy]-N-methylquinolin-2-amine
CID 156303975
5-Chloro-7-[2-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3-thiazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156296249
7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1H-pyrazol-5-yl]methoxy]-N-methylquinolin-2-amine
CID 156304046

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 166039022) is 5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(CNc2ncnc3c2c(Cl)cn3-c2nnc(COc3ccc4ccc(N5CCCC5)nc4c3)s2)cc1C.
What is the InChIKey of 5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WVGKZPRNNJJXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN8OS/c1-19-5-6-21(13-20(19)2)15-33-29-28-24(32)16-40(30(28)35-18-34-29)31-38-37-27(42-31)17-41-23-9-7-22-8-10-26(36-25(22)14-23)39-11-3-4-12-39/h5-10,13-14,16,18H,3-4,11-12,15,17H2,1-2H3,(H,33,34,35).
What are the key properties of 5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 597.15 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3,4-dimethylphenyl)methyl]-7-[5-[(2-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166039022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).