1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

C26H28FN7O2S — CID 71765200

IUPAC1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3cc(CN4CC[C@H](F)C4)ccn3)c2s1
InChIInChI=1S/C26H28FN7O2S/c1-3-28-25(36)33-26-32-22-10-17(18-11-30-24(15(2)35)31-12-18)9-20(23(22)37-26)21-8-16(4-6-29-21)13-34-7-5-19(27)14-34/h4,6,8-12,15,19,35H,3,5,7,13-14H2,1-2H3,(H2,28,32,33,36)/t15?,19-/m0/s1
InChIKeyXIWJBAXRKWQWMF-FUBQLUNQSA-N
MW521.62 g/mol
LogP4.55
Rot. Bonds7

About 1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 71765200) has the molecular formula C26H28FN7O2S and a molecular weight of 521.62 g/mol. Its IUPAC name is 1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
PubChem CID71765200
Molecular FormulaC26H28FN7O2S
Molecular Weight521.62 g/mol
Exact Mass521.20
IUPAC Name1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3cc(CN4CC[C@H](F)C4)ccn3)c2s1
InChIInChI=1S/C26H28FN7O2S/c1-3-28-25(36)33-26-32-22-10-17(18-11-30-24(15(2)35)31-12-18)9-20(23(22)37-26)21-8-16(4-6-29-21)13-34-7-5-19(27)14-34/h4,6,8-12,15,19,35H,3,5,7,13-14H2,1-2H3,(H2,28,32,33,36)/t15?,19-/m0/s1
InChIKeyXIWJBAXRKWQWMF-FUBQLUNQSA-N
XLogP4.55
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 71765200) is 1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3cc(CN4CC[C@H](F)C4)ccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is XIWJBAXRKWQWMF-FUBQLUNQSA-N. The full InChI is InChI=1S/C26H28FN7O2S/c1-3-28-25(36)33-26-32-22-10-17(18-11-30-24(15(2)35)31-12-18)9-20(23(22)37-26)21-8-16(4-6-29-21)13-34-7-5-19(27)14-34/h4,6,8-12,15,19,35H,3,5,7,13-14H2,1-2H3,(H2,28,32,33,36)/t15?,19-/m0/s1.
What are the key properties of 1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 521.62 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).