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

C17H21Cl2N7O2S — CID 165098636

IUPAC5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCn1cc(Cl)c2cnc(Nc3cn(C4CCCN(S(C)(=O)=O)CC4)nc3Cl)nc21
InChIInChI=1S/C17H21Cl2N7O2S/c1-24-9-13(18)12-8-20-17(22-16(12)24)21-14-10-26(23-15(14)19)11-4-3-6-25(7-5-11)29(2,27)28/h8-11H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyIHDWIUHXNSASTH-UHFFFAOYSA-N
MW458.38 g/mol
LogP3.20
Rot. Bonds4

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

5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 165098636) 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-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID165098636
Molecular FormulaC17H21Cl2N7O2S
Molecular Weight458.38 g/mol
Exact Mass457.09
IUPAC Name5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCn1cc(Cl)c2cnc(Nc3cn(C4CCCN(S(C)(=O)=O)CC4)nc3Cl)nc21
InChIInChI=1S/C17H21Cl2N7O2S/c1-24-9-13(18)12-8-20-17(22-16(12)24)21-14-10-26(23-15(14)19)11-4-3-6-25(7-5-11)29(2,27)28/h8-11H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyIHDWIUHXNSASTH-UHFFFAOYSA-N
XLogP3.20
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 165008450
5-chloro-N-(3-chloro-1-cyclopropylpyrazol-4-yl)-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine
CID 138710573
5-chloro-7-methyl-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 163700363
[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 138710500
[(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 138710508
[3-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]azetidin-1-yl]-cyclopropylmethanone
CID 138710565
[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 164975065
5-chloro-N-(3-chloro-1-propan-2-ylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
CID 138711064
(E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride
CID 166853685
6-(2-chlorophenyl)-8-(2-fluoroethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551699
5-chloro-8-(2-methylcyclopentyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 170234389
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine (CID 165098636) is 5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine is Cn1cc(Cl)c2cnc(Nc3cn(C4CCCN(S(C)(=O)=O)CC4)nc3Cl)nc21.
What is the InChIKey of 5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is IHDWIUHXNSASTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N7O2S/c1-24-9-13(18)12-8-20-17(22-16(12)24)21-14-10-26(23-15(14)19)11-4-3-6-25(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-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine?
5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 458.38 g/mol, XLogP of 3.20, 4 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-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 165098636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).