6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine

C17H16ClF2N5O — CID 100998128

IUPAC6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine
SMILESNc1nc(Cl)c2ncn(C[C@@H]3[C@H](COCc4ccccc4)C3(F)F)c2n1
InChIInChI=1S/C17H16ClF2N5O/c18-14-13-15(24-16(21)23-14)25(9-22-13)6-11-12(17(11,19)20)8-26-7-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H2,21,23,24)/t11-,12+/m1/s1
InChIKeyIXBNETQVDCBBCI-NEPJUHHUSA-N
MW379.80 g/mol
LogP3.16
Rot. Bonds6

About 6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine

6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine (PubChem CID 100998128) has the molecular formula C17H16ClF2N5O and a molecular weight of 379.80 g/mol. Its IUPAC name is 6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine
PubChem CID100998128
Molecular FormulaC17H16ClF2N5O
Molecular Weight379.80 g/mol
Exact Mass379.10
IUPAC Name6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine
SMILESNc1nc(Cl)c2ncn(C[C@@H]3[C@H](COCc4ccccc4)C3(F)F)c2n1
InChIInChI=1S/C17H16ClF2N5O/c18-14-13-15(24-16(21)23-14)25(9-22-13)6-11-12(17(11,19)20)8-26-7-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H2,21,23,24)/t11-,12+/m1/s1
InChIKeyIXBNETQVDCBBCI-NEPJUHHUSA-N
XLogP3.16
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine with MolForge

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Related Compounds

6-chloro-9-[(3-ethyl-2,2-difluorocyclopropyl)methyl]purin-2-amine
CID 174675846
(2R)-4-(2-amino-6-chloropurin-9-yl)-2-(phenylmethoxymethyl)butan-1-ol
CID 54040507
[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate
CID 54004815
6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine
CID 11202340
N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide
CID 100998131
(2-amino-6-phenylmethoxypurin-9-yl)methanol
CID 91583081
(1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol
CID 87964231
9-[[(2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-6-phenylmethoxypurin-2-amine
CID 11801419
6-chloro-9-pentylpurin-2-amine
CID 139201177
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
CID 59801651
methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
CID 135856504

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine (CID 100998128) is 6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine is Nc1nc(Cl)c2ncn(C[C@@H]3[C@H](COCc4ccccc4)C3(F)F)c2n1.
What is the InChIKey of 6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine?
The InChIKey is IXBNETQVDCBBCI-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H16ClF2N5O/c18-14-13-15(24-16(21)23-14)25(9-22-13)6-11-12(17(11,19)20)8-26-7-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H2,21,23,24)/t11-,12+/m1/s1.
What are the key properties of 6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine?
6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine has a molecular weight of 379.80 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine is sourced from PubChem (CID 100998128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).