4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

C20H19N5O3 — CID 24860829

IUPAC4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc(OC)c1OC
InChIInChI=1S/C20H19N5O3/c1-26-16-9-12(10-17(27-2)18(16)28-3)24-20-22-8-6-15(25-20)14-11-23-19-13(14)5-4-7-21-19/h4-11H,1-3H3,(H,21,23)(H,22,24,25)
InChIKeyQYCHPDKQNUGKLB-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.79
Rot. Bonds6

About 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (PubChem CID 24860829) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
PubChem CID24860829
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc(OC)c1OC
InChIInChI=1S/C20H19N5O3/c1-26-16-9-12(10-17(27-2)18(16)28-3)24-20-22-8-6-15(25-20)14-11-23-19-13(14)5-4-7-21-19/h4-11H,1-3H3,(H,21,23)(H,22,24,25)
InChIKeyQYCHPDKQNUGKLB-UHFFFAOYSA-N
XLogP3.79
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (CID 24860829) is 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is COc1cc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc(OC)c1OC.
What is the InChIKey of 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The InChIKey is QYCHPDKQNUGKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-26-16-9-12(10-17(27-2)18(16)28-3)24-20-22-8-6-15(25-20)14-11-23-19-13(14)5-4-7-21-19/h4-11H,1-3H3,(H,21,23)(H,22,24,25).
What are the key properties of 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine has a molecular weight of 377.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 24860829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).