2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide

C21H22ClN5O — CID 73294782

IUPAC2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide
SMILESCc1ccc(Nc2ncc(Cl)c(CCc3ccccc3C(C)C(N)=O)n2)cn1
InChIInChI=1S/C21H22ClN5O/c1-13-7-9-16(11-24-13)26-21-25-12-18(22)19(27-21)10-8-15-5-3-4-6-17(15)14(2)20(23)28/h3-7,9,11-12,14H,8,10H2,1-2H3,(H2,23,28)(H,25,26,27)
InChIKeyOCHGDSBDDOYVSU-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.95
Rot. Bonds7

About 2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide

2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide (PubChem CID 73294782) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide.

Molecular Properties

Compound Name2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide
PubChem CID73294782
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide
SMILESCc1ccc(Nc2ncc(Cl)c(CCc3ccccc3C(C)C(N)=O)n2)cn1
InChIInChI=1S/C21H22ClN5O/c1-13-7-9-16(11-24-13)26-21-25-12-18(22)19(27-21)10-8-15-5-3-4-6-17(15)14(2)20(23)28/h3-7,9,11-12,14H,8,10H2,1-2H3,(H2,23,28)(H,25,26,27)
InChIKeyOCHGDSBDDOYVSU-UHFFFAOYSA-N
XLogP3.95
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide?
The IUPAC name of 2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide (CID 73294782) is 2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide.
What is the SMILES notation for 2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide?
The canonical SMILES for 2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide is Cc1ccc(Nc2ncc(Cl)c(CCc3ccccc3C(C)C(N)=O)n2)cn1.
What is the InChIKey of 2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide?
The InChIKey is OCHGDSBDDOYVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-13-7-9-16(11-24-13)26-21-25-12-18(22)19(27-21)10-8-15-5-3-4-6-17(15)14(2)20(23)28/h3-7,9,11-12,14H,8,10H2,1-2H3,(H2,23,28)(H,25,26,27).
What are the key properties of 2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide?
2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide has a molecular weight of 395.89 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[5-chloro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide is sourced from PubChem (CID 73294782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).