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

C25H26ClN5 — CID 86294144

IUPACN-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCN1CCCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)C1
InChIInChI=1S/C25H26ClN5/c1-31-13-5-8-18(16-31)22-14-20-19(11-12-27-25(20)29-22)24-21(26)9-10-23(30-24)28-15-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,18H,5,8,13,15-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyVRAVHXGVNWHKCB-UHFFFAOYSA-N
MW431.97 g/mol
LogP5.70
Rot. Bonds5

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

N-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (PubChem CID 86294144) has the molecular formula C25H26ClN5 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
PubChem CID86294144
Molecular FormulaC25H26ClN5
Molecular Weight431.97 g/mol
Exact Mass431.19
IUPAC NameN-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCN1CCCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)C1
InChIInChI=1S/C25H26ClN5/c1-31-13-5-8-18(16-31)22-14-20-19(11-12-27-25(20)29-22)24-21(26)9-10-23(30-24)28-15-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,18H,5,8,13,15-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyVRAVHXGVNWHKCB-UHFFFAOYSA-N
XLogP5.70
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The IUPAC name of N-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (CID 86294144) is N-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.
What is the SMILES notation for N-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The canonical SMILES for N-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is CN1CCCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)C1.
What is the InChIKey of N-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The InChIKey is VRAVHXGVNWHKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5/c1-31-13-5-8-18(16-31)22-14-20-19(11-12-27-25(20)29-22)24-21(26)9-10-23(30-24)28-15-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,18H,5,8,13,15-16H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
N-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine has a molecular weight of 431.97 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-6-[2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is sourced from PubChem (CID 86294144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).