5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine

C26H28ClN5O2S — CID 90411641

IUPAC5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4nc(NCc5cccc(S(C)(=O)=O)c5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C26H28ClN5O2S/c1-32-12-9-18(10-13-32)23-15-21-20(8-11-28-26(21)30-23)25-22(27)6-7-24(31-25)29-16-17-4-3-5-19(14-17)35(2,33)34/h3-8,11,14-15,18H,9-10,12-13,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyKJLPGYJXHUHGNJ-UHFFFAOYSA-N
MW510.06 g/mol
LogP5.10
Rot. Bonds6

About 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine

5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine (PubChem CID 90411641) has the molecular formula C26H28ClN5O2S and a molecular weight of 510.06 g/mol. Its IUPAC name is 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine
PubChem CID90411641
Molecular FormulaC26H28ClN5O2S
Molecular Weight510.06 g/mol
Exact Mass509.17
IUPAC Name5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4nc(NCc5cccc(S(C)(=O)=O)c5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C26H28ClN5O2S/c1-32-12-9-18(10-13-32)23-15-21-20(8-11-28-26(21)30-23)25-22(27)6-7-24(31-25)29-16-17-4-3-5-19(14-17)35(2,33)34/h3-8,11,14-15,18H,9-10,12-13,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyKJLPGYJXHUHGNJ-UHFFFAOYSA-N
XLogP5.10
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine (CID 90411641) is 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine is CN1CCC(c2cc3c(-c4nc(NCc5cccc(S(C)(=O)=O)c5)ccc4Cl)ccnc3[nH]2)CC1.
What is the InChIKey of 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine?
The InChIKey is KJLPGYJXHUHGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2S/c1-32-12-9-18(10-13-32)23-15-21-20(8-11-28-26(21)30-23)25-22(27)6-7-24(31-25)29-16-17-4-3-5-19(14-17)35(2,33)34/h3-8,11,14-15,18H,9-10,12-13,16H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine?
5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine has a molecular weight of 510.06 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3-methylsulfonylphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 90411641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).