[6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

C23H21ClFN5O — CID 126745646

IUPAC[6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cnc(NC2CC3CC2N(C(=O)c2cc(F)ccc2-c2ncccn2)C3)c(Cl)c1
InChIInChI=1S/C23H21ClFN5O/c1-13-7-18(24)22(28-11-13)29-19-8-14-9-20(19)30(12-14)23(31)17-10-15(25)3-4-16(17)21-26-5-2-6-27-21/h2-7,10-11,14,19-20H,8-9,12H2,1H3,(H,28,29)
InChIKeyYXTVHKMERDDKKA-UHFFFAOYSA-N
MW437.91 g/mol
LogP4.35
Rot. Bonds4

About [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

[6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 126745646) has the molecular formula C23H21ClFN5O and a molecular weight of 437.91 g/mol. Its IUPAC name is [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID126745646
Molecular FormulaC23H21ClFN5O
Molecular Weight437.91 g/mol
Exact Mass437.14
IUPAC Name[6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cnc(NC2CC3CC2N(C(=O)c2cc(F)ccc2-c2ncccn2)C3)c(Cl)c1
InChIInChI=1S/C23H21ClFN5O/c1-13-7-18(24)22(28-11-13)29-19-8-14-9-20(19)30(12-14)23(31)17-10-15(25)3-4-16(17)21-26-5-2-6-27-21/h2-7,10-11,14,19-20H,8-9,12H2,1H3,(H,28,29)
InChIKeyYXTVHKMERDDKKA-UHFFFAOYSA-N
XLogP4.35
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 126745646) is [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is Cc1cnc(NC2CC3CC2N(C(=O)c2cc(F)ccc2-c2ncccn2)C3)c(Cl)c1.
What is the InChIKey of [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is YXTVHKMERDDKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O/c1-13-7-18(24)22(28-11-13)29-19-8-14-9-20(19)30(12-14)23(31)17-10-15(25)3-4-16(17)21-26-5-2-6-27-21/h2-7,10-11,14,19-20H,8-9,12H2,1H3,(H,28,29).
What are the key properties of [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 437.91 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 126745646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).