2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine

C13H14ClF2N5 — CID 157044927

IUPAC2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine
SMILESCc1nc2nc(Cl)nc(N3CCCC(F)(F)C3)c2nc1C
InChIInChI=1S/C13H14ClF2N5/c1-7-8(2)18-10-9(17-7)11(20-12(14)19-10)21-5-3-4-13(15,16)6-21/h3-6H2,1-2H3
InChIKeySXMKGFNERDIKGW-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.93
Rot. Bonds1

About 2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine

2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine (PubChem CID 157044927) has the molecular formula C13H14ClF2N5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine.

Molecular Properties

Compound Name2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine
PubChem CID157044927
Molecular FormulaC13H14ClF2N5
Molecular Weight313.74 g/mol
Exact Mass313.09
IUPAC Name2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine
SMILESCc1nc2nc(Cl)nc(N3CCCC(F)(F)C3)c2nc1C
InChIInChI=1S/C13H14ClF2N5/c1-7-8(2)18-10-9(17-7)11(20-12(14)19-10)21-5-3-4-13(15,16)6-21/h3-6H2,1-2H3
InChIKeySXMKGFNERDIKGW-UHFFFAOYSA-N
XLogP2.93
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine?
The IUPAC name of 2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine (CID 157044927) is 2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine.
What is the SMILES notation for 2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine?
The canonical SMILES for 2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine is Cc1nc2nc(Cl)nc(N3CCCC(F)(F)C3)c2nc1C.
What is the InChIKey of 2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine?
The InChIKey is SXMKGFNERDIKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N5/c1-7-8(2)18-10-9(17-7)11(20-12(14)19-10)21-5-3-4-13(15,16)6-21/h3-6H2,1-2H3.
What are the key properties of 2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine?
2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine has a molecular weight of 313.74 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-difluoropiperidin-1-yl)-6,7-dimethylpteridine is sourced from PubChem (CID 157044927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).