1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea

C31H34N10O4S2 — CID 171353135

IUPAC1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
SMILESCS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5ccc6[nH]ncc6c5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIInChI=1S/C31H34N10O4S2/c1-47(43,44)41-12-10-39(11-13-41)20-25-7-9-27(46-25)29-35-28(36-30(37-29)40-14-16-45-17-15-40)21-2-4-23(5-3-21)33-31(42)34-24-6-8-26-22(18-24)19-32-38-26/h2-9,18-19H,10-17,20H2,1H3,(H,32,38)(H2,33,34,42)
InChIKeyICRBTXCCGGMHJF-UHFFFAOYSA-N
MW674.81 g/mol
LogP3.70
Rot. Bonds8

About 1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea

1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 171353135) has the molecular formula C31H34N10O4S2 and a molecular weight of 674.81 g/mol. Its IUPAC name is 1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
PubChem CID171353135
Molecular FormulaC31H34N10O4S2
Molecular Weight674.81 g/mol
Exact Mass674.22
IUPAC Name1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
SMILESCS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5ccc6[nH]ncc6c5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIInChI=1S/C31H34N10O4S2/c1-47(43,44)41-12-10-39(11-13-41)20-25-7-9-27(46-25)29-35-28(36-30(37-29)40-14-16-45-17-15-40)21-2-4-23(5-3-21)33-31(42)34-24-6-8-26-22(18-24)19-32-38-26/h2-9,18-19H,10-17,20H2,1H3,(H,32,38)(H2,33,34,42)
InChIKeyICRBTXCCGGMHJF-UHFFFAOYSA-N
XLogP3.70
TPSA161.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
The IUPAC name of 1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea (CID 171353135) is 1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea is CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5ccc6[nH]ncc6c5)cc4)nc(N4CCOCC4)n3)s2)CC1.
What is the InChIKey of 1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
The InChIKey is ICRBTXCCGGMHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N10O4S2/c1-47(43,44)41-12-10-39(11-13-41)20-25-7-9-27(46-25)29-35-28(36-30(37-29)40-14-16-45-17-15-40)21-2-4-23(5-3-21)33-31(42)34-24-6-8-26-22(18-24)19-32-38-26/h2-9,18-19H,10-17,20H2,1H3,(H,32,38)(H2,33,34,42).
What are the key properties of 1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 674.81 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-5-yl)-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 171353135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).