[6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol

C21H22FN5OS — CID 56928653

IUPAC[6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol
SMILESCc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3cc(C(C)(C)C)sc23)n[nH]1
InChIInChI=1S/C21H22FN5OS/c1-11-9-16(27-26-11)24-20-18-14(10-15(29-18)21(2,3)4)23-19(25-20)17(28)12-5-7-13(22)8-6-12/h5-10,17,28H,1-4H3,(H2,23,24,25,26,27)
InChIKeyJXNPXGBKWSMTEJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.98
Rot. Bonds4

About [6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol

[6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol (PubChem CID 56928653) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is [6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name[6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol
PubChem CID56928653
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name[6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol
SMILESCc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3cc(C(C)(C)C)sc23)n[nH]1
InChIInChI=1S/C21H22FN5OS/c1-11-9-16(27-26-11)24-20-18-14(10-15(29-18)21(2,3)4)23-19(25-20)17(28)12-5-7-13(22)8-6-12/h5-10,17,28H,1-4H3,(H2,23,24,25,26,27)
InChIKeyJXNPXGBKWSMTEJ-UHFFFAOYSA-N
XLogP4.98
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol
CID 68903303
(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]methanol
CID 56928435
(4-fluorophenyl)(4-(5-methyl-1H-pyrazol-3-ylamino)thieno[3,2-d]pyrimidin-2-yl)methanol
CID 56928437
2-[(4-fluorophenyl)-methoxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine
CID 56928440
(4-fluorophenyl)-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]methanol
CID 56928542
(4-fluorophenyl)-[6-methyl-4-(1H-pyrazol-5-ylamino)thieno[2,3-d]pyrimidin-2-yl]methanol
CID 56928544
(4-fluorophenyl)(7-methyl-4-(5-methyl-1H-pyrazol-3-ylamino)thieno[3,2-d]pyrimidin-2-yl)methanol
CID 56928547
(4-(1H-Pyrazol-3-ylamino)-7-methylthieno[3,2-d]pyrimidin-2-yl)(4-fluorophenyl)methanol
CID 56928649
(4-fluorophenyl)-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]methanol
CID 56928652
[6-tert-butyl-4-(1H-pyrazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol
CID 56928654
(4-fluorophenyl)-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]methanol
CID 56928755
(4-fluorophenyl)-[5-methyl-4-(1H-pyrazol-5-ylamino)thieno[2,3-d]pyrimidin-2-yl]methanol
CID 56928756

Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol?
The IUPAC name of [6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol (CID 56928653) is [6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol.
What is the SMILES notation for [6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol?
The canonical SMILES for [6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol is Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3cc(C(C)(C)C)sc23)n[nH]1.
What is the InChIKey of [6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol?
The InChIKey is JXNPXGBKWSMTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-11-9-16(27-26-11)24-20-18-14(10-15(29-18)21(2,3)4)23-19(25-20)17(28)12-5-7-13(22)8-6-12/h5-10,17,28H,1-4H3,(H2,23,24,25,26,27).
What are the key properties of [6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol?
[6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol has a molecular weight of 411.51 g/mol, XLogP of 4.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-(4-fluorophenyl)methanol is sourced from PubChem (CID 56928653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).