1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine

C27H27N5O3 — CID 71728637

IUPAC1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine
SMILESCOc1cc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H27N5O3/c1-31-17-20(15-29-31)22-10-19-14-28-26(13-23(19)32(22)16-18-8-6-5-7-9-18)30-21-11-24(33-2)27(35-4)25(12-21)34-3/h5-15,17H,16H2,1-4H3,(H,28,30)
InChIKeyTVAATPHQFWCUCZ-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.25
Rot. Bonds8

About 1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine

1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine (PubChem CID 71728637) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine.

Molecular Properties

Compound Name1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine
PubChem CID71728637
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine
SMILESCOc1cc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H27N5O3/c1-31-17-20(15-29-31)22-10-19-14-28-26(13-23(19)32(22)16-18-8-6-5-7-9-18)30-21-11-24(33-2)27(35-4)25(12-21)34-3/h5-15,17H,16H2,1-4H3,(H,28,30)
InChIKeyTVAATPHQFWCUCZ-UHFFFAOYSA-N
XLogP5.25
TPSA75.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine?
The IUPAC name of 1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine (CID 71728637) is 1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine.
What is the SMILES notation for 1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine?
The canonical SMILES for 1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine is COc1cc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine?
The InChIKey is TVAATPHQFWCUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-31-17-20(15-29-31)22-10-19-14-28-26(13-23(19)32(22)16-18-8-6-5-7-9-18)30-21-11-24(33-2)27(35-4)25(12-21)34-3/h5-15,17H,16H2,1-4H3,(H,28,30).
What are the key properties of 1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine?
1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine has a molecular weight of 469.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine is sourced from PubChem (CID 71728637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).