N-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine

C27H30ClN5O3 — CID 143712125

IUPACN-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
SMILESCOC(c1ccc(NCc2ccc(Cl)cc2)nc1)c1c[nH]c2ncc(OCCN3CCOCC3)cc12
InChIInChI=1S/C27H30ClN5O3/c1-34-26(20-4-7-25(30-16-20)29-15-19-2-5-21(28)6-3-19)24-18-32-27-23(24)14-22(17-31-27)36-13-10-33-8-11-35-12-9-33/h2-7,14,16-18,26H,8-13,15H2,1H3,(H,29,30)(H,31,32)
InChIKeyANGINGAIJSPLAF-UHFFFAOYSA-N
MW508.02 g/mol
LogP4.67
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine

N-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine (PubChem CID 143712125) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
PubChem CID143712125
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC NameN-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
SMILESCOC(c1ccc(NCc2ccc(Cl)cc2)nc1)c1c[nH]c2ncc(OCCN3CCOCC3)cc12
InChIInChI=1S/C27H30ClN5O3/c1-34-26(20-4-7-25(30-16-20)29-15-19-2-5-21(28)6-3-19)24-18-32-27-23(24)14-22(17-31-27)36-13-10-33-8-11-35-12-9-33/h2-7,14,16-18,26H,8-13,15H2,1H3,(H,29,30)(H,31,32)
InChIKeyANGINGAIJSPLAF-UHFFFAOYSA-N
XLogP4.67
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine (CID 143712125) is N-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine is COC(c1ccc(NCc2ccc(Cl)cc2)nc1)c1c[nH]c2ncc(OCCN3CCOCC3)cc12.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
The InChIKey is ANGINGAIJSPLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-34-26(20-4-7-25(30-16-20)29-15-19-2-5-21(28)6-3-19)24-18-32-27-23(24)14-22(17-31-27)36-13-10-33-8-11-35-12-9-33/h2-7,14,16-18,26H,8-13,15H2,1H3,(H,29,30)(H,31,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
N-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine has a molecular weight of 508.02 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 143712125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).