1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea

C26H29N7O2S — CID 71765168

IUPAC1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CNC4CC4)ccn3)c2s1
InChIInChI=1S/C26H29N7O2S/c1-4-27-24(34)33-25-32-21-11-16(17-13-30-23(31-14-17)26(2,3)35)10-19(22(21)36-25)20-9-15(7-8-28-20)12-29-18-5-6-18/h7-11,13-14,18,29,35H,4-6,12H2,1-3H3,(H2,27,32,33,34)
InChIKeyBJXATCGKBNBNMW-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.44
Rot. Bonds8

About 1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea

1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 71765168) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID71765168
Molecular FormulaC26H29N7O2S
Molecular Weight503.63 g/mol
Exact Mass503.21
IUPAC Name1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CNC4CC4)ccn3)c2s1
InChIInChI=1S/C26H29N7O2S/c1-4-27-24(34)33-25-32-21-11-16(17-13-30-23(31-14-17)26(2,3)35)10-19(22(21)36-25)20-9-15(7-8-28-20)12-29-18-5-6-18/h7-11,13-14,18,29,35H,4-6,12H2,1-3H3,(H2,27,32,33,34)
InChIKeyBJXATCGKBNBNMW-UHFFFAOYSA-N
XLogP4.44
TPSA124.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea (CID 71765168) is 1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CNC4CC4)ccn3)c2s1.
What is the InChIKey of 1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is BJXATCGKBNBNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-4-27-24(34)33-25-32-21-11-16(17-13-30-23(31-14-17)26(2,3)35)10-19(22(21)36-25)20-9-15(7-8-28-20)12-29-18-5-6-18/h7-11,13-14,18,29,35H,4-6,12H2,1-3H3,(H2,27,32,33,34).
What are the key properties of 1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 503.63 g/mol, XLogP of 4.44, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[(cyclopropylamino)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 71765168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).