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

C28H33N7O3S — CID 71765605

IUPAC1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@@H](OC)C4)ccn3)c2s1
InChIInChI=1S/C28H33N7O3S/c1-5-29-26(36)34-27-33-23-12-18(19-13-31-25(32-14-19)28(2,3)37)11-21(24(23)39-27)22-10-17(6-8-30-22)15-35-9-7-20(16-35)38-4/h6,8,10-14,20,37H,5,7,9,15-16H2,1-4H3,(H2,29,33,34,36)/t20-/m1/s1
InChIKeyNEAKHHVTXPOTKB-HXUWFJFHSA-N
MW547.69 g/mol
LogP4.40
Rot. Bonds8

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

1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 71765605) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-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-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
PubChem CID71765605
Molecular FormulaC28H33N7O3S
Molecular Weight547.69 g/mol
Exact Mass547.24
IUPAC Name1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@@H](OC)C4)ccn3)c2s1
InChIInChI=1S/C28H33N7O3S/c1-5-29-26(36)34-27-33-23-12-18(19-13-31-25(32-14-19)28(2,3)37)11-21(24(23)39-27)22-10-17(6-8-30-22)15-35-9-7-20(16-35)38-4/h6,8,10-14,20,37H,5,7,9,15-16H2,1-4H3,(H2,29,33,34,36)/t20-/m1/s1
InChIKeyNEAKHHVTXPOTKB-HXUWFJFHSA-N
XLogP4.40
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-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-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-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-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (CID 71765605) is 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-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-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-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-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@@H](OC)C4)ccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is NEAKHHVTXPOTKB-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-5-29-26(36)34-27-33-23-12-18(19-13-31-25(32-14-19)28(2,3)37)11-21(24(23)39-27)22-10-17(6-8-30-22)15-35-9-7-20(16-35)38-4/h6,8,10-14,20,37H,5,7,9,15-16H2,1-4H3,(H2,29,33,34,36)/t20-/m1/s1.
What are the key properties of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 547.69 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).