3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine

C21H25ClN6O2S — CID 50997119

IUPAC3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine
SMILESCc1ccc(-c2cnc3[nH]cc(Cl)c3n2)c(NC2CCCN(S(=O)(=O)CC3CC3)C2)n1
InChIInChI=1S/C21H25ClN6O2S/c1-13-4-7-16(18-10-24-21-19(27-18)17(22)9-23-21)20(25-13)26-15-3-2-8-28(11-15)31(29,30)12-14-5-6-14/h4,7,9-10,14-15H,2-3,5-6,8,11-12H2,1H3,(H,23,24)(H,25,26)
InChIKeyFZKHNSXOKWXUHM-UHFFFAOYSA-N
MW460.99 g/mol
LogP3.60
Rot. Bonds6

About 3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine

3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine (PubChem CID 50997119) has the molecular formula C21H25ClN6O2S and a molecular weight of 460.99 g/mol. Its IUPAC name is 3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine.

Molecular Properties

Compound Name3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine
PubChem CID50997119
Molecular FormulaC21H25ClN6O2S
Molecular Weight460.99 g/mol
Exact Mass460.14
IUPAC Name3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine
SMILESCc1ccc(-c2cnc3[nH]cc(Cl)c3n2)c(NC2CCCN(S(=O)(=O)CC3CC3)C2)n1
InChIInChI=1S/C21H25ClN6O2S/c1-13-4-7-16(18-10-24-21-19(27-18)17(22)9-23-21)20(25-13)26-15-3-2-8-28(11-15)31(29,30)12-14-5-6-14/h4,7,9-10,14-15H,2-3,5-6,8,11-12H2,1H3,(H,23,24)(H,25,26)
InChIKeyFZKHNSXOKWXUHM-UHFFFAOYSA-N
XLogP3.60
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine?
The IUPAC name of 3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine (CID 50997119) is 3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine.
What is the SMILES notation for 3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine?
The canonical SMILES for 3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine is Cc1ccc(-c2cnc3[nH]cc(Cl)c3n2)c(NC2CCCN(S(=O)(=O)CC3CC3)C2)n1.
What is the InChIKey of 3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine?
The InChIKey is FZKHNSXOKWXUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2S/c1-13-4-7-16(18-10-24-21-19(27-18)17(22)9-23-21)20(25-13)26-15-3-2-8-28(11-15)31(29,30)12-14-5-6-14/h4,7,9-10,14-15H,2-3,5-6,8,11-12H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine?
3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine has a molecular weight of 460.99 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-(cyclopropylmethylsulfonyl)piperidin-3-yl]-6-methylpyridin-2-amine is sourced from PubChem (CID 50997119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).