2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone

C21H22ClN5O2S — CID 152862029

IUPAC2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
SMILES[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(N4CC[C@H](O)C4)nc(C)n3)s2)c(Cl)c1
InChIInChI=1S/C21H22ClN5O2S/c1-12-4-3-5-16(22)15(12)8-17(29)18-10-23-21(30-18)26-19-9-20(25-13(2)24-19)27-7-6-14(28)11-27/h3-5,9-10,14,28H,6-8,11H2,1-2H3,(H,23,24,25,26)/t14-/m0/s1/i3D
InChIKeyTXSQIASKRMFROY-IYJYXVBOSA-N
MW444.97 g/mol
LogP3.94
Rot. Bonds6

About 2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone

2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone (PubChem CID 152862029) has the molecular formula C21H22ClN5O2S and a molecular weight of 444.97 g/mol. Its IUPAC name is 2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
PubChem CID152862029
Molecular FormulaC21H22ClN5O2S
Molecular Weight444.97 g/mol
Exact Mass444.12
IUPAC Name2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
SMILES[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(N4CC[C@H](O)C4)nc(C)n3)s2)c(Cl)c1
InChIInChI=1S/C21H22ClN5O2S/c1-12-4-3-5-16(22)15(12)8-17(29)18-10-23-21(30-18)26-19-9-20(25-13(2)24-19)27-7-6-14(28)11-27/h3-5,9-10,14,28H,6-8,11H2,1-2H3,(H,23,24,25,26)/t14-/m0/s1/i3D
InChIKeyTXSQIASKRMFROY-IYJYXVBOSA-N
XLogP3.94
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone (CID 152862029) is 2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone is [2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(N4CC[C@H](O)C4)nc(C)n3)s2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone?
The InChIKey is TXSQIASKRMFROY-IYJYXVBOSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-12-4-3-5-16(22)15(12)8-17(29)18-10-23-21(30-18)26-19-9-20(25-13(2)24-19)27-7-6-14(28)11-27/h3-5,9-10,14,28H,6-8,11H2,1-2H3,(H,23,24,25,26)/t14-/m0/s1/i3D.
What are the key properties of 2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone?
2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone has a molecular weight of 444.97 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 152862029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).