1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol

C27H29FN4O2S — CID 52943730

IUPAC1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CN1CCC(CNc2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIInChI=1S/C27H29FN4O2S/c28-21-8-6-20(7-9-21)24-17-35-27-25(24)26(30-18-31-27)29-14-19-10-12-32(13-11-19)15-22(33)16-34-23-4-2-1-3-5-23/h1-9,17-19,22,33H,10-16H2,(H,29,30,31)
InChIKeyGGDNRBLKHXNIEB-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.06
Rot. Bonds9

About 1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol

1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol (PubChem CID 52943730) has the molecular formula C27H29FN4O2S and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol
PubChem CID52943730
Molecular FormulaC27H29FN4O2S
Molecular Weight492.62 g/mol
Exact Mass492.20
IUPAC Name1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CN1CCC(CNc2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIInChI=1S/C27H29FN4O2S/c28-21-8-6-20(7-9-21)24-17-35-27-25(24)26(30-18-31-27)29-14-19-10-12-32(13-11-19)15-22(33)16-34-23-4-2-1-3-5-23/h1-9,17-19,22,33H,10-16H2,(H,29,30,31)
InChIKeyGGDNRBLKHXNIEB-UHFFFAOYSA-N
XLogP5.06
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
CID 9211901
2-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-N-phenylacetamide
CID 24592338
N-cyclopropyl-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9025411
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041914
5-(4-fluorophenyl)-4-(3-phenoxypropoxy)thieno[2,3-d]pyrimidine
CID 11668030
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-phenoxypropan-2-ol
CID 138959633
4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol
CID 24936624
N-[[(2S)-oxolan-2-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 733188
(2R)-1-[4-[(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]butan-2-ol
CID 97246173
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 111113995
N-[(2R)-butan-2-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 92725820
1-[4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 86895568

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol (CID 52943730) is 1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol is OC(COc1ccccc1)CN1CCC(CNc2ncnc3scc(-c4ccc(F)cc4)c23)CC1.
What is the InChIKey of 1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol?
The InChIKey is GGDNRBLKHXNIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2S/c28-21-8-6-20(7-9-21)24-17-35-27-25(24)26(30-18-31-27)29-14-19-10-12-32(13-11-19)15-22(33)16-34-23-4-2-1-3-5-23/h1-9,17-19,22,33H,10-16H2,(H,29,30,31).
What are the key properties of 1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol?
1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol has a molecular weight of 492.62 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 52943730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).