2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine

C14H13ClF2N6O — CID 156587314

IUPAC2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine
SMILESC[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C14H13ClF2N6O/c1-7(9-4-8(2-3-19-9)24-5-10(16)17)23-6-20-11-12(18)21-14(15)22-13(11)23/h2-4,6-7,10H,5H2,1H3,(H2,18,21,22)/t7-/m0/s1
InChIKeyMMMUNMQNRGXDNZ-ZETCQYMHSA-N
MW354.75 g/mol
LogP2.71
Rot. Bonds5

About 2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine

2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine (PubChem CID 156587314) has the molecular formula C14H13ClF2N6O and a molecular weight of 354.75 g/mol. Its IUPAC name is 2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine
PubChem CID156587314
Molecular FormulaC14H13ClF2N6O
Molecular Weight354.75 g/mol
Exact Mass354.08
IUPAC Name2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine
SMILESC[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C14H13ClF2N6O/c1-7(9-4-8(2-3-19-9)24-5-10(16)17)23-6-20-11-12(18)21-14(15)22-13(11)23/h2-4,6-7,10H,5H2,1H3,(H2,18,21,22)/t7-/m0/s1
InChIKeyMMMUNMQNRGXDNZ-ZETCQYMHSA-N
XLogP2.71
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine?
The IUPAC name of 2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine (CID 156587314) is 2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine.
What is the SMILES notation for 2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine?
The canonical SMILES for 2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine is C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21.
What is the InChIKey of 2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine?
The InChIKey is MMMUNMQNRGXDNZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13ClF2N6O/c1-7(9-4-8(2-3-19-9)24-5-10(16)17)23-6-20-11-12(18)21-14(15)22-13(11)23/h2-4,6-7,10H,5H2,1H3,(H2,18,21,22)/t7-/m0/s1.
What are the key properties of 2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine?
2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine has a molecular weight of 354.75 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[(1S)-1-[4-(2,2-difluoroethoxy)-2-pyridinyl]ethyl]purin-6-amine is sourced from PubChem (CID 156587314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).