3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine

C23H23Cl2N7 — CID 86292824

IUPAC3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine
SMILESCN1CCC(c2cc3c(-c4nc(Nc5nc(N)ccc5Cl)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C23H23Cl2N7/c1-32-10-7-13(8-11-32)18-12-15-14(6-9-27-22(15)28-18)21-16(24)3-5-20(30-21)31-23-17(25)2-4-19(26)29-23/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,27,28)(H3,26,29,30,31)
InChIKeyKVFFQMRFWHQOQX-UHFFFAOYSA-N
MW468.39 g/mol
LogP5.46
Rot. Bonds4

About 3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine

3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine (PubChem CID 86292824) has the molecular formula C23H23Cl2N7 and a molecular weight of 468.39 g/mol. Its IUPAC name is 3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine.

Molecular Properties

Compound Name3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine
PubChem CID86292824
Molecular FormulaC23H23Cl2N7
Molecular Weight468.39 g/mol
Exact Mass467.14
IUPAC Name3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine
SMILESCN1CCC(c2cc3c(-c4nc(Nc5nc(N)ccc5Cl)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C23H23Cl2N7/c1-32-10-7-13(8-11-32)18-12-15-14(6-9-27-22(15)28-18)21-16(24)3-5-20(30-21)31-23-17(25)2-4-19(26)29-23/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,27,28)(H3,26,29,30,31)
InChIKeyKVFFQMRFWHQOQX-UHFFFAOYSA-N
XLogP5.46
TPSA95.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.39
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine?
The IUPAC name of 3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine (CID 86292824) is 3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine.
What is the SMILES notation for 3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine?
The canonical SMILES for 3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine is CN1CCC(c2cc3c(-c4nc(Nc5nc(N)ccc5Cl)ccc4Cl)ccnc3[nH]2)CC1.
What is the InChIKey of 3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine?
The InChIKey is KVFFQMRFWHQOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N7/c1-32-10-7-13(8-11-32)18-12-15-14(6-9-27-22(15)28-18)21-16(24)3-5-20(30-21)31-23-17(25)2-4-19(26)29-23/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,27,28)(H3,26,29,30,31).
What are the key properties of 3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine?
3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine has a molecular weight of 468.39 g/mol, XLogP of 5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]pyridine-2,6-diamine is sourced from PubChem (CID 86292824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).