2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine

C19H21ClF2N6 — CID 86763369

IUPAC2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(Cc3ncccc3Cl)c2n1
InChIInChI=1S/C19H21ClF2N6/c1-18(2,3)17-25-15(27-8-6-19(21,22)10-27)14-16(26-17)28(11-24-14)9-13-12(20)5-4-7-23-13/h4-5,7,11H,6,8-10H2,1-3H3
InChIKeyQDPCWBUYUCGSQL-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.07
Rot. Bonds3

About 2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine

2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine (PubChem CID 86763369) has the molecular formula C19H21ClF2N6 and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine.

Molecular Properties

Compound Name2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine
PubChem CID86763369
Molecular FormulaC19H21ClF2N6
Molecular Weight406.87 g/mol
Exact Mass406.15
IUPAC Name2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(Cc3ncccc3Cl)c2n1
InChIInChI=1S/C19H21ClF2N6/c1-18(2,3)17-25-15(27-8-6-19(21,22)10-27)14-16(26-17)28(11-24-14)9-13-12(20)5-4-7-23-13/h4-5,7,11H,6,8-10H2,1-3H3
InChIKeyQDPCWBUYUCGSQL-UHFFFAOYSA-N
XLogP4.07
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine?
The IUPAC name of 2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine (CID 86763369) is 2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine.
What is the SMILES notation for 2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine?
The canonical SMILES for 2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(Cc3ncccc3Cl)c2n1.
What is the InChIKey of 2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine?
The InChIKey is QDPCWBUYUCGSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N6/c1-18(2,3)17-25-15(27-8-6-19(21,22)10-27)14-16(26-17)28(11-24-14)9-13-12(20)5-4-7-23-13/h4-5,7,11H,6,8-10H2,1-3H3.
What are the key properties of 2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine?
2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine has a molecular weight of 406.87 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine is sourced from PubChem (CID 86763369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).