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

C23H28ClN5O — CID 86291633

IUPAC5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESClc1ccc(NCC2CCOCC2)nc1-c1ccnc2[nH]c(C3CCNCC3)cc12
InChIInChI=1S/C23H28ClN5O/c24-19-1-2-21(27-14-15-6-11-30-12-7-15)29-22(19)17-5-10-26-23-18(17)13-20(28-23)16-3-8-25-9-4-16/h1-2,5,10,13,15-16,25H,3-4,6-9,11-12,14H2,(H,26,28)(H,27,29)
InChIKeyLGNFTAVRKGAUOE-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.58
Rot. Bonds5

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

5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (PubChem CID 86291633) has the molecular formula C23H28ClN5O and a molecular weight of 425.96 g/mol. Its IUPAC name is 5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
PubChem CID86291633
Molecular FormulaC23H28ClN5O
Molecular Weight425.96 g/mol
Exact Mass425.20
IUPAC Name5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESClc1ccc(NCC2CCOCC2)nc1-c1ccnc2[nH]c(C3CCNCC3)cc12
InChIInChI=1S/C23H28ClN5O/c24-19-1-2-21(27-14-15-6-11-30-12-7-15)29-22(19)17-5-10-26-23-18(17)13-20(28-23)16-3-8-25-9-4-16/h1-2,5,10,13,15-16,25H,3-4,6-9,11-12,14H2,(H,26,28)(H,27,29)
InChIKeyLGNFTAVRKGAUOE-UHFFFAOYSA-N
XLogP4.58
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The IUPAC name of 5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (CID 86291633) is 5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The canonical SMILES for 5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is Clc1ccc(NCC2CCOCC2)nc1-c1ccnc2[nH]c(C3CCNCC3)cc12.
What is the InChIKey of 5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The InChIKey is LGNFTAVRKGAUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O/c24-19-1-2-21(27-14-15-6-11-30-12-7-15)29-22(19)17-5-10-26-23-18(17)13-20(28-23)16-3-8-25-9-4-16/h1-2,5,10,13,15-16,25H,3-4,6-9,11-12,14H2,(H,26,28)(H,27,29).
What are the key properties of 5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine has a molecular weight of 425.96 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(oxan-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is sourced from PubChem (CID 86291633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).