1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea

C25H21N7O2S — CID 59198114

IUPAC1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea
SMILESCOc1cncc(-c2ccnc(Nc3cc(NC(=O)Nc4ccc5ncsc5c4)ccc3C)n2)c1
InChIInChI=1S/C25H21N7O2S/c1-15-3-4-17(29-25(33)30-18-5-6-21-23(11-18)35-14-28-21)10-22(15)32-24-27-8-7-20(31-24)16-9-19(34-2)13-26-12-16/h3-14H,1-2H3,(H,27,31,32)(H2,29,30,33)
InChIKeyHVSUFDSGGIPABJ-UHFFFAOYSA-N
MW483.56 g/mol
LogP5.85
Rot. Bonds6

About 1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea

1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea (PubChem CID 59198114) has the molecular formula C25H21N7O2S and a molecular weight of 483.56 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea
PubChem CID59198114
Molecular FormulaC25H21N7O2S
Molecular Weight483.56 g/mol
Exact Mass483.15
IUPAC Name1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea
SMILESCOc1cncc(-c2ccnc(Nc3cc(NC(=O)Nc4ccc5ncsc5c4)ccc3C)n2)c1
InChIInChI=1S/C25H21N7O2S/c1-15-3-4-17(29-25(33)30-18-5-6-21-23(11-18)35-14-28-21)10-22(15)32-24-27-8-7-20(31-24)16-9-19(34-2)13-26-12-16/h3-14H,1-2H3,(H,27,31,32)(H2,29,30,33)
InChIKeyHVSUFDSGGIPABJ-UHFFFAOYSA-N
XLogP5.85
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea with MolForge

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Related Compounds

1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 59198137
N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 59198017
1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 59198143
3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid
CID 59198021
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 135393863
2-(4-chlorophenoxy)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 177190662
5-methoxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-indole-2-carboxamide
CID 59198189
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083
(E)-3-(4-ethoxyphenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 71301663
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
(E)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 71301684

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea (CID 59198114) is 1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea is COc1cncc(-c2ccnc(Nc3cc(NC(=O)Nc4ccc5ncsc5c4)ccc3C)n2)c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea?
The InChIKey is HVSUFDSGGIPABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2S/c1-15-3-4-17(29-25(33)30-18-5-6-21-23(11-18)35-14-28-21)10-22(15)32-24-27-8-7-20(31-24)16-9-19(34-2)13-26-12-16/h3-14H,1-2H3,(H,27,31,32)(H2,29,30,33).
What are the key properties of 1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea?
1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea has a molecular weight of 483.56 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea is sourced from PubChem (CID 59198114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).