[6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane

C16H18ClN5OS — CID 155161161

IUPAC[6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane
SMILESCCCc1cc2cnc(Cl)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C16H18ClN5OS/c1-4-6-12-9-11-10-18-16(17)20-15(11)22(12)14-8-5-7-13(19-14)21-24(2,3)23/h5,7-10H,4,6H2,1-3H3
InChIKeyOPFJTJZEPBFYRM-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.78
Rot. Bonds4

About [6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane

[6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 155161161) has the molecular formula C16H18ClN5OS and a molecular weight of 363.87 g/mol. Its IUPAC name is [6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID155161161
Molecular FormulaC16H18ClN5OS
Molecular Weight363.87 g/mol
Exact Mass363.09
IUPAC Name[6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane
SMILESCCCc1cc2cnc(Cl)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C16H18ClN5OS/c1-4-6-12-9-11-10-18-16(17)20-15(11)22(12)14-8-5-7-13(19-14)21-24(2,3)23/h5,7-10H,4,6H2,1-3H3
InChIKeyOPFJTJZEPBFYRM-UHFFFAOYSA-N
XLogP3.78
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane (CID 155161161) is [6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane is CCCc1cc2cnc(Cl)nc2n1-c1cccc(N=S(C)(C)=O)n1.
What is the InChIKey of [6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is OPFJTJZEPBFYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5OS/c1-4-6-12-9-11-10-18-16(17)20-15(11)22(12)14-8-5-7-13(19-14)21-24(2,3)23/h5,7-10H,4,6H2,1-3H3.
What are the key properties of [6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
[6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 363.87 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chloro-6-propylpyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 155161161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).