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

C27H30N6 — CID 90411689

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(NCc5ccc6c(c5)CNC6)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C27H30N6/c1-33-11-8-19(9-12-33)25-14-23-22(7-10-29-27(23)32-25)24-3-2-4-26(31-24)30-15-18-5-6-20-16-28-17-21(20)13-18/h2-7,10,13-14,19,28H,8-9,11-12,15-17H2,1H3,(H,29,32)(H,30,31)
InChIKeyNJHSGSHGPDTPRW-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.65
Rot. Bonds5

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

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (PubChem CID 90411689) has the molecular formula C27H30N6 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
PubChem CID90411689
Molecular FormulaC27H30N6
Molecular Weight438.58 g/mol
Exact Mass438.25
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(NCc5ccc6c(c5)CNC6)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C27H30N6/c1-33-11-8-19(9-12-33)25-14-23-22(7-10-29-27(23)32-25)24-3-2-4-26(31-24)30-15-18-5-6-20-16-28-17-21(20)13-18/h2-7,10,13-14,19,28H,8-9,11-12,15-17H2,1H3,(H,29,32)(H,30,31)
InChIKeyNJHSGSHGPDTPRW-UHFFFAOYSA-N
XLogP4.65
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (CID 90411689) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is CN1CCC(c2cc3c(-c4cccc(NCc5ccc6c(c5)CNC6)n4)ccnc3[nH]2)CC1.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The InChIKey is NJHSGSHGPDTPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6/c1-33-11-8-19(9-12-33)25-14-23-22(7-10-29-27(23)32-25)24-3-2-4-26(31-24)30-15-18-5-6-20-16-28-17-21(20)13-18/h2-7,10,13-14,19,28H,8-9,11-12,15-17H2,1H3,(H,29,32)(H,30,31).
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine has a molecular weight of 438.58 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is sourced from PubChem (CID 90411689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).