[4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol

C22H21F7N6OS — CID 123750359

IUPAC[4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol
SMILESCc1nc(NCC(F)(F)C(F)(F)C(F)(F)F)nc(NC2C=CC(CO)C2)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C22H21F7N6OS/c1-10-15(18-34-16-11(2)30-6-5-14(16)37-18)17(33-13-4-3-12(7-13)8-36)35-19(32-10)31-9-20(23,24)21(25,26)22(27,28)29/h3-6,12-13,36H,7-9H2,1-2H3,(H2,31,32,33,35)
InChIKeyRBGZOJTZKHFCBW-UHFFFAOYSA-N
MW550.50 g/mol
LogP5.36
Rot. Bonds8

About [4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol

[4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol (PubChem CID 123750359) has the molecular formula C22H21F7N6OS and a molecular weight of 550.50 g/mol. Its IUPAC name is [4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol
PubChem CID123750359
Molecular FormulaC22H21F7N6OS
Molecular Weight550.50 g/mol
Exact Mass550.14
IUPAC Name[4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol
SMILESCc1nc(NCC(F)(F)C(F)(F)C(F)(F)F)nc(NC2C=CC(CO)C2)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C22H21F7N6OS/c1-10-15(18-34-16-11(2)30-6-5-14(16)37-18)17(33-13-4-3-12(7-13)8-36)35-19(32-10)31-9-20(23,24)21(25,26)22(27,28)29/h3-6,12-13,36H,7-9H2,1-2H3,(H2,31,32,33,35)
InChIKeyRBGZOJTZKHFCBW-UHFFFAOYSA-N
XLogP5.36
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.50
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol with MolForge

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Related Compounds

2-({12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethan-1-ol
CID 20823993
2-[(2-{[4-(4-Fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino}ethyl)amino]ethan-1-ol
CID 25263293
4-[[4-Benzyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46913758
(1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-thiazolo[4,5-c]pyridin-2-yl-pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570762
N-(2-aminoethyl)-12-methyl-4-(pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093434
2-(3-{8-[(2-Aminoethyl)amino]-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl}phenyl)ethan-1-ol
CID 25093441
4-[[4-Benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46912278
(1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-thiazolo[4,5-c]pyridin-2-yl-pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570280
(1R,2S,3R,5R)-3-[[2-(dimethylamino)-6-methyl-5-thiazolo[4,5-c]pyridin-2-yl-pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570296
(1R,2S,3R,5R)-3-[(2-amino-6-methyl-5-thiazolo[4,5-c]pyridin-2-yl-pyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570307
(1R,2S,3R,5R)-3-[[2-[benzyl(methyl)amino]-6-methyl-5-thiazolo[4,5-c]pyridin-2-yl-pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570321
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-phenylethyl]amino]-5-thiazolo[4,5-c]pyridin-2-yl-pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58570607

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol (CID 123750359) is [4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol is Cc1nc(NCC(F)(F)C(F)(F)C(F)(F)F)nc(NC2C=CC(CO)C2)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of [4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol?
The InChIKey is RBGZOJTZKHFCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F7N6OS/c1-10-15(18-34-16-11(2)30-6-5-14(16)37-18)17(33-13-4-3-12(7-13)8-36)35-19(32-10)31-9-20(23,24)21(25,26)22(27,28)29/h3-6,12-13,36H,7-9H2,1-2H3,(H2,31,32,33,35).
What are the key properties of [4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol?
[4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol has a molecular weight of 550.50 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 123750359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).