1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea

C20H17ClN6S — CID 54371230

IUPAC1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cccc(-c2cc3c(Nc4cccc(Cl)c4)ncnc3[nH]2)c1
InChIInChI=1S/C20H17ClN6S/c1-22-20(28)26-14-6-2-4-12(8-14)17-10-16-18(23-11-24-19(16)27-17)25-15-7-3-5-13(21)9-15/h2-11H,1H3,(H2,22,26,28)(H2,23,24,25,27)
InChIKeyUTIXVEICQYJJRY-UHFFFAOYSA-N
MW408.92 g/mol
LogP4.94
Rot. Bonds4

About 1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea

1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea (PubChem CID 54371230) has the molecular formula C20H17ClN6S and a molecular weight of 408.92 g/mol. Its IUPAC name is 1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea
PubChem CID54371230
Molecular FormulaC20H17ClN6S
Molecular Weight408.92 g/mol
Exact Mass408.09
IUPAC Name1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cccc(-c2cc3c(Nc4cccc(Cl)c4)ncnc3[nH]2)c1
InChIInChI=1S/C20H17ClN6S/c1-22-20(28)26-14-6-2-4-12(8-14)17-10-16-18(23-11-24-19(16)27-17)25-15-7-3-5-13(21)9-15/h2-11H,1H3,(H2,22,26,28)(H2,23,24,25,27)
InChIKeyUTIXVEICQYJJRY-UHFFFAOYSA-N
XLogP4.94
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776
N-(3-chlorophenyl)-6-[4-(ethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 23282737
1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 54337489
6-(bromomethyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 23282803
ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 143080945
4-N-(3-chlorophenyl)quinazoline-4,7-diamine
CID 5328193
4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;pyrimidine
CID 174340828
3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol
CID 21262649
N-(3-chlorophenyl)-6-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10616753
7-chloro-N-(3-chlorophenyl)quinazolin-4-amine
CID 1475054
6-N-(3-chlorophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544979
4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 69180796

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea?
The IUPAC name of 1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea (CID 54371230) is 1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea?
The canonical SMILES for 1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea is CNC(=S)Nc1cccc(-c2cc3c(Nc4cccc(Cl)c4)ncnc3[nH]2)c1.
What is the InChIKey of 1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea?
The InChIKey is UTIXVEICQYJJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6S/c1-22-20(28)26-14-6-2-4-12(8-14)17-10-16-18(23-11-24-19(16)27-17)25-15-7-3-5-13(21)9-15/h2-11H,1H3,(H2,22,26,28)(H2,23,24,25,27).
What are the key properties of 1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea?
1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea has a molecular weight of 408.92 g/mol, XLogP of 4.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea is sourced from PubChem (CID 54371230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).