5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine

C17H21Cl2N7O2S — CID 138710503

IUPAC5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCn1cc(Cl)c2cnc(Nc3cn(C4CCN(S(C)(=O)=O)CC4)nc3Cl)nc21
InChIInChI=1S/C17H21Cl2N7O2S/c1-3-24-9-13(18)12-8-20-17(22-16(12)24)21-14-10-26(23-15(14)19)11-4-6-25(7-5-11)29(2,27)28/h8-11H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyKTABZBUHJMPPDU-UHFFFAOYSA-N
MW458.38 g/mol
LogP3.29
Rot. Bonds5

About 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine

5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 138710503) has the molecular formula C17H21Cl2N7O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID138710503
Molecular FormulaC17H21Cl2N7O2S
Molecular Weight458.38 g/mol
Exact Mass457.09
IUPAC Name5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCn1cc(Cl)c2cnc(Nc3cn(C4CCN(S(C)(=O)=O)CC4)nc3Cl)nc21
InChIInChI=1S/C17H21Cl2N7O2S/c1-3-24-9-13(18)12-8-20-17(22-16(12)24)21-14-10-26(23-15(14)19)11-4-6-25(7-5-11)29(2,27)28/h8-11H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyKTABZBUHJMPPDU-UHFFFAOYSA-N
XLogP3.29
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine (CID 138710503) is 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine is CCn1cc(Cl)c2cnc(Nc3cn(C4CCN(S(C)(=O)=O)CC4)nc3Cl)nc21.
What is the InChIKey of 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is KTABZBUHJMPPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N7O2S/c1-3-24-9-13(18)12-8-20-17(22-16(12)24)21-14-10-26(23-15(14)19)11-4-6-25(7-5-11)29(2,27)28/h8-11H,3-7H2,1-2H3,(H,20,21,22).
What are the key properties of 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine?
5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 458.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 138710503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).