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

C27H30FN7O2S — CID 123339401

IUPAC1-ethyl-3-[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(F)C4)ccn3)c2s1
InChIInChI=1S/C27H30FN7O2S/c1-4-29-25(36)34-26-33-22-11-17(18-12-31-24(32-13-18)27(2,3)37)10-20(23(22)38-26)21-9-16(5-7-30-21)14-35-8-6-19(28)15-35/h5,7,9-13,19,37H,4,6,8,14-15H2,1-3H3,(H2,29,33,34,36)
InChIKeyVOLHYRYLALCBEI-UHFFFAOYSA-N
MW535.65 g/mol
LogP4.73
Rot. Bonds7

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

1-ethyl-3-[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 123339401) has the molecular formula C27H30FN7O2S and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-ethyl-3-[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
PubChem CID123339401
Molecular FormulaC27H30FN7O2S
Molecular Weight535.65 g/mol
Exact Mass535.22
IUPAC Name1-ethyl-3-[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(F)C4)ccn3)c2s1
InChIInChI=1S/C27H30FN7O2S/c1-4-29-25(36)34-26-33-22-11-17(18-12-31-24(32-13-18)27(2,3)37)10-20(23(22)38-26)21-9-16(5-7-30-21)14-35-8-6-19(28)15-35/h5,7,9-13,19,37H,4,6,8,14-15H2,1-3H3,(H2,29,33,34,36)
InChIKeyVOLHYRYLALCBEI-UHFFFAOYSA-N
XLogP4.73
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 54.73
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-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 123339401) is 1-ethyl-3-[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(F)C4)ccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is VOLHYRYLALCBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2S/c1-4-29-25(36)34-26-33-22-11-17(18-12-31-24(32-13-18)27(2,3)37)10-20(23(22)38-26)21-9-16(5-7-30-21)14-35-8-6-19(28)15-35/h5,7,9-13,19,37H,4,6,8,14-15H2,1-3H3,(H2,29,33,34,36).
What are the key properties of 1-ethyl-3-[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 535.65 g/mol, XLogP of 4.73, 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-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 123339401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).