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

C18H21Cl2N7O2S — CID 138710703

IUPAC5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(n2cc(Nc3ncc4c(Cl)cn(C5CC5)c4n3)c(Cl)n2)CC1
InChIInChI=1S/C18H21Cl2N7O2S/c1-30(28,29)25-6-4-12(5-7-25)27-10-15(16(20)24-27)22-18-21-8-13-14(19)9-26(11-2-3-11)17(13)23-18/h8-12H,2-7H2,1H3,(H,21,22,23)
InChIKeyMXGWXHOVZDMVOG-UHFFFAOYSA-N
MW470.39 g/mol
LogP3.61
Rot. Bonds5

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

5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 138710703) has the molecular formula C18H21Cl2N7O2S and a molecular weight of 470.39 g/mol. Its IUPAC name is 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID138710703
Molecular FormulaC18H21Cl2N7O2S
Molecular Weight470.39 g/mol
Exact Mass469.09
IUPAC Name5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(n2cc(Nc3ncc4c(Cl)cn(C5CC5)c4n3)c(Cl)n2)CC1
InChIInChI=1S/C18H21Cl2N7O2S/c1-30(28,29)25-6-4-12(5-7-25)27-10-15(16(20)24-27)22-18-21-8-13-14(19)9-26(11-2-3-11)17(13)23-18/h8-12H,2-7H2,1H3,(H,21,22,23)
InChIKeyMXGWXHOVZDMVOG-UHFFFAOYSA-N
XLogP3.61
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 53.61
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-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine (CID 138710703) is 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-cyclopropylpyrrolo[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-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine is CS(=O)(=O)N1CCC(n2cc(Nc3ncc4c(Cl)cn(C5CC5)c4n3)c(Cl)n2)CC1.
What is the InChIKey of 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is MXGWXHOVZDMVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N7O2S/c1-30(28,29)25-6-4-12(5-7-25)27-10-15(16(20)24-27)22-18-21-8-13-14(19)9-26(11-2-3-11)17(13)23-18/h8-12H,2-7H2,1H3,(H,21,22,23).
What are the key properties of 5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine?
5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 470.39 g/mol, XLogP of 3.61, 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-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 138710703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).