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

C23H23ClN6O — CID 126745652

IUPAC[6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1cnc(NC2CC3CC2N(C(=O)c2ncc(C)cc2-c2ncccn2)C3)c(Cl)c1
InChIInChI=1S/C23H23ClN6O/c1-13-6-16(21-25-4-3-5-26-21)20(27-10-13)23(31)30-12-15-8-18(19(30)9-15)29-22-17(24)7-14(2)11-28-22/h3-7,10-11,15,18-19H,8-9,12H2,1-2H3,(H,28,29)
InChIKeyDTEHEMQPQOUSRI-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.92
Rot. Bonds4

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

[6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 126745652) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID126745652
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name[6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1cnc(NC2CC3CC2N(C(=O)c2ncc(C)cc2-c2ncccn2)C3)c(Cl)c1
InChIInChI=1S/C23H23ClN6O/c1-13-6-16(21-25-4-3-5-26-21)20(27-10-13)23(31)30-12-15-8-18(19(30)9-15)29-22-17(24)7-14(2)11-28-22/h3-7,10-11,15,18-19H,8-9,12H2,1-2H3,(H,28,29)
InChIKeyDTEHEMQPQOUSRI-UHFFFAOYSA-N
XLogP3.92
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone with MolForge

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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-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 126745652) is [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1cnc(NC2CC3CC2N(C(=O)c2ncc(C)cc2-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-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is DTEHEMQPQOUSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-13-6-16(21-25-4-3-5-26-21)20(27-10-13)23(31)30-12-15-8-18(19(30)9-15)29-22-17(24)7-14(2)11-28-22/h3-7,10-11,15,18-19H,8-9,12H2,1-2H3,(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-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[6-[(3-chloro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 434.93 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 126745652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).