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2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen

C17H16ClFN6 — CID 161317069

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen
SMILESFc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NCc1ccccn1.[H][H].[H][H]
InChIInChI=1S/C17H12ClFN6.2H2/c18-10-5-12-13(8-23-15(12)21-6-10)16-24-9-14(19)17(25-16)22-7-11-3-1-2-4-20-11;;/h1-6,8-9H,7H2,(H,21,23)(H,22,24,25);2*1H
InChIKeyVJQDPLYUTUWLBO-UHFFFAOYSA-N
MW358.81 g/mol
LogP4.31
Rot. Bonds4

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen (PubChem CID 161317069) has the molecular formula C17H16ClFN6 and a molecular weight of 358.81 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen
PubChem CID161317069
Molecular FormulaC17H16ClFN6
Molecular Weight358.81 g/mol
Exact Mass358.11
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen
SMILESFc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NCc1ccccn1.[H][H].[H][H]
InChIInChI=1S/C17H12ClFN6.2H2/c18-10-5-12-13(8-23-15(12)21-6-10)16-24-9-14(19)17(25-16)22-7-11-3-1-2-4-20-11;;/h1-6,8-9H,7H2,(H,21,23)(H,22,24,25);2*1H
InChIKeyVJQDPLYUTUWLBO-UHFFFAOYSA-N
XLogP4.31
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen (CID 161317069) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen is Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NCc1ccccn1.[H][H].[H][H].
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen?
The InChIKey is VJQDPLYUTUWLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN6.2H2/c18-10-5-12-13(8-23-15(12)21-6-10)16-24-9-14(19)17(25-16)22-7-11-3-1-2-4-20-11;;/h1-6,8-9H,7H2,(H,21,23)(H,22,24,25);2*1H.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen has a molecular weight of 358.81 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 161317069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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