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

C27H31N7O2S — CID 71765487

IUPAC1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCCC4)ccn3)c2s1
InChIInChI=1S/C27H31N7O2S/c1-4-28-25(35)33-26-32-22-13-18(19-14-30-24(31-15-19)27(2,3)36)12-20(23(22)37-26)21-11-17(7-8-29-21)16-34-9-5-6-10-34/h7-8,11-15,36H,4-6,9-10,16H2,1-3H3,(H2,28,32,33,35)
InChIKeyURMYCJJHVDVNAS-UHFFFAOYSA-N
MW517.66 g/mol
LogP4.78
Rot. Bonds7

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

1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 71765487) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
PubChem CID71765487
Molecular FormulaC27H31N7O2S
Molecular Weight517.66 g/mol
Exact Mass517.23
IUPAC Name1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCCC4)ccn3)c2s1
InChIInChI=1S/C27H31N7O2S/c1-4-28-25(35)33-26-32-22-13-18(19-14-30-24(31-15-19)27(2,3)36)12-20(23(22)37-26)21-11-17(7-8-29-21)16-34-9-5-6-10-34/h7-8,11-15,36H,4-6,9-10,16H2,1-3H3,(H2,28,32,33,35)
InChIKeyURMYCJJHVDVNAS-UHFFFAOYSA-N
XLogP4.78
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (CID 71765487) is 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCCC4)ccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is URMYCJJHVDVNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-4-28-25(35)33-26-32-22-13-18(19-14-30-24(31-15-19)27(2,3)36)12-20(23(22)37-26)21-11-17(7-8-29-21)16-34-9-5-6-10-34/h7-8,11-15,36H,4-6,9-10,16H2,1-3H3,(H2,28,32,33,35).
What are the key properties of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 517.66 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).