5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine

C19H16ClN5O — CID 54589335

IUPAC5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1ccccc1Nc1ncc(Cc2c[nH]c3ncc(Cl)cc23)cn1
InChIInChI=1S/C19H16ClN5O/c1-26-17-5-3-2-4-16(17)25-19-23-8-12(9-24-19)6-13-10-21-18-15(13)7-14(20)11-22-18/h2-5,7-11H,6H2,1H3,(H,21,22)(H,23,24,25)
InChIKeyJJDOLKAIKFSSHK-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.35
Rot. Bonds5

About 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine

5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine (PubChem CID 54589335) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine
PubChem CID54589335
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1ccccc1Nc1ncc(Cc2c[nH]c3ncc(Cl)cc23)cn1
InChIInChI=1S/C19H16ClN5O/c1-26-17-5-3-2-4-16(17)25-19-23-8-12(9-24-19)6-13-10-21-18-15(13)7-14(20)11-22-18/h2-5,7-11H,6H2,1H3,(H,21,22)(H,23,24,25)
InChIKeyJJDOLKAIKFSSHK-UHFFFAOYSA-N
XLogP4.35
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine (CID 54589335) is 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine is COc1ccccc1Nc1ncc(Cc2c[nH]c3ncc(Cl)cc23)cn1.
What is the InChIKey of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is JJDOLKAIKFSSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-26-17-5-3-2-4-16(17)25-19-23-8-12(9-24-19)6-13-10-21-18-15(13)7-14(20)11-22-18/h2-5,7-11H,6H2,1H3,(H,21,22)(H,23,24,25).
What are the key properties of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine?
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 365.82 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 54589335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).