(1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one

C20H17N5O2S — CID 155364332

IUPAC(1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one
SMILESCc1ccc(C#C[C@@]2(O)C(=O)N(C)[C@@H]3CC32)cc1-c1nc2c(N)ncnc2s1
InChIInChI=1S/C20H17N5O2S/c1-10-3-4-11(5-6-20(27)13-8-14(13)25(2)19(20)26)7-12(10)17-24-15-16(21)22-9-23-18(15)28-17/h3-4,7,9,13-14,27H,8H2,1-2H3,(H2,21,22,23)/t13?,14-,20+/m1/s1
InChIKeyPHBXRBZZCZKFLV-FPWLTLFISA-N
MW391.46 g/mol
LogP1.59
Rot. Bonds1

About (1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one

(1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one (PubChem CID 155364332) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is (1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one
PubChem CID155364332
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name(1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one
SMILESCc1ccc(C#C[C@@]2(O)C(=O)N(C)[C@@H]3CC32)cc1-c1nc2c(N)ncnc2s1
InChIInChI=1S/C20H17N5O2S/c1-10-3-4-11(5-6-20(27)13-8-14(13)25(2)19(20)26)7-12(10)17-24-15-16(21)22-9-23-18(15)28-17/h3-4,7,9,13-14,27H,8H2,1-2H3,(H2,21,22,23)/t13?,14-,20+/m1/s1
InChIKeyPHBXRBZZCZKFLV-FPWLTLFISA-N
XLogP1.59
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one with MolForge

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Related Compounds

N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]piperidine-4-carboxamide
CID 53321174
N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide
CID 53325112
(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155340907
[(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 155340908
US20240199605, Example 10
CID 155340043
US20240199605, Example 152
CID 155340261
US20240199605, Example 101
CID 155340482
US20240199605, Example 185
CID 155340489
US20240199605, Example 154
CID 155340559
US20240199605, Example 153
CID 155340646
US20240199605, Example 216
CID 155341209
US20240199605, Example 182
CID 155364522

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one (CID 155364332) is (1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one is Cc1ccc(C#C[C@@]2(O)C(=O)N(C)[C@@H]3CC32)cc1-c1nc2c(N)ncnc2s1.
What is the InChIKey of (1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one?
The InChIKey is PHBXRBZZCZKFLV-FPWLTLFISA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-10-3-4-11(5-6-20(27)13-8-14(13)25(2)19(20)26)7-12(10)17-24-15-16(21)22-9-23-18(15)28-17/h3-4,7,9,13-14,27H,8H2,1-2H3,(H2,21,22,23)/t13?,14-,20+/m1/s1.
What are the key properties of (1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one?
(1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one has a molecular weight of 391.46 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-4-hydroxy-2-methyl-2-azabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 155364332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).