(2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

C16H19F2N9O3 — CID 155374789

IUPAC(2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCC(F)F)nc(-c4n[nH]nc4C)nc32)O1
InChIInChI=1S/C16H19F2N9O3/c1-6-10(25-26-24-6)13-22-12(20-4-9(17)18)11-14(23-13)27(5-21-11)16-7(28)3-8(30-16)15(29)19-2/h5,7-9,16,28H,3-4H2,1-2H3,(H,19,29)(H,20,22,23)(H,24,25,26)/t7-,8+,16-/m1/s1
InChIKeyJCDJWLOQCRGGKD-WLOPVIGXSA-N
MW423.38 g/mol
LogP-0.01
Rot. Bonds6

About (2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

(2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 155374789) has the molecular formula C16H19F2N9O3 and a molecular weight of 423.38 g/mol. Its IUPAC name is (2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
PubChem CID155374789
Molecular FormulaC16H19F2N9O3
Molecular Weight423.38 g/mol
Exact Mass423.16
IUPAC Name(2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCC(F)F)nc(-c4n[nH]nc4C)nc32)O1
InChIInChI=1S/C16H19F2N9O3/c1-6-10(25-26-24-6)13-22-12(20-4-9(17)18)11-14(23-13)27(5-21-11)16-7(28)3-8(30-16)15(29)19-2/h5,7-9,16,28H,3-4H2,1-2H3,(H,19,29)(H,20,22,23)(H,24,25,26)/t7-,8+,16-/m1/s1
InChIKeyJCDJWLOQCRGGKD-WLOPVIGXSA-N
XLogP-0.01
TPSA155.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374697
(2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374861
(2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374833
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 163805288
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 155374699
(2S,4R,5R)-4-hydroxy-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-N-propan-2-yloxolane-2-carboxamide
CID 167153172
(2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 167153030
(3aR,4R,6S,6aS)-4-[6-(2,2-difluoroethylamino)-2-prop-1-ynylpurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155374705
(2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
CID 167153007
(2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide
CID 167153016
[(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 155374792
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (CID 155374789) is (2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCC(F)F)nc(-c4n[nH]nc4C)nc32)O1.
What is the InChIKey of (2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is JCDJWLOQCRGGKD-WLOPVIGXSA-N. The full InChI is InChI=1S/C16H19F2N9O3/c1-6-10(25-26-24-6)13-22-12(20-4-9(17)18)11-14(23-13)27(5-21-11)16-7(28)3-8(30-16)15(29)19-2/h5,7-9,16,28H,3-4H2,1-2H3,(H,19,29)(H,20,22,23)(H,24,25,26)/t7-,8+,16-/m1/s1.
What are the key properties of (2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
(2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 423.38 g/mol, XLogP of -0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 155374789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).