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

C27H31N5 — CID 86292828

IUPACN-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(N(C)CCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C27H31N5/c1-31-16-13-21(14-17-31)25-19-23-22(11-15-28-27(23)30-25)24-9-6-10-26(29-24)32(2)18-12-20-7-4-3-5-8-20/h3-11,15,19,21H,12-14,16-18H2,1-2H3,(H,28,30)
InChIKeyRVYGOLVPRWYBBS-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.11
Rot. Bonds6

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

N-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine (PubChem CID 86292828) has the molecular formula C27H31N5 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine
PubChem CID86292828
Molecular FormulaC27H31N5
Molecular Weight425.58 g/mol
Exact Mass425.26
IUPAC NameN-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(N(C)CCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C27H31N5/c1-31-16-13-21(14-17-31)25-19-23-22(11-15-28-27(23)30-25)24-9-6-10-26(29-24)32(2)18-12-20-7-4-3-5-8-20/h3-11,15,19,21H,12-14,16-18H2,1-2H3,(H,28,30)
InChIKeyRVYGOLVPRWYBBS-UHFFFAOYSA-N
XLogP5.11
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine?
The IUPAC name of N-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine (CID 86292828) is N-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine.
What is the SMILES notation for N-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine?
The canonical SMILES for N-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine is CN1CCC(c2cc3c(-c4cccc(N(C)CCc5ccccc5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of N-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine?
The InChIKey is RVYGOLVPRWYBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5/c1-31-16-13-21(14-17-31)25-19-23-22(11-15-28-27(23)30-25)24-9-6-10-26(29-24)32(2)18-12-20-7-4-3-5-8-20/h3-11,15,19,21H,12-14,16-18H2,1-2H3,(H,28,30).
What are the key properties of N-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine?
N-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine has a molecular weight of 425.58 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine is sourced from PubChem (CID 86292828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).