4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide

C31H41N13O4S — CID 58948935

IUPAC4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(S(=O)(=O)Nc4ccc5cn[nH]c5c4)cc3)nc(N3CCN(CC(=O)N4CCOCC4)CC3)n2)C1
InChIInChI=1S/C31H41N13O4S/c32-22-15-23(33)19-44(18-22)31-37-29(36-30(38-31)43-9-7-41(8-10-43)20-28(45)42-11-13-48-14-12-42)35-24-3-5-26(6-4-24)49(46,47)40-25-2-1-21-17-34-39-27(21)16-25/h1-6,16-17,22-23,40H,7-15,18-20,32-33H2,(H,34,39)(H,35,36,37,38)/t22-,23+
InChIKeyGQQHEVGAIPBXGQ-ZRZAMGCNSA-N
MW691.82 g/mol
LogP0.14
Rot. Bonds9

About 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide

4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide (PubChem CID 58948935) has the molecular formula C31H41N13O4S and a molecular weight of 691.82 g/mol. Its IUPAC name is 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide
PubChem CID58948935
Molecular FormulaC31H41N13O4S
Molecular Weight691.82 g/mol
Exact Mass691.31
IUPAC Name4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(S(=O)(=O)Nc4ccc5cn[nH]c5c4)cc3)nc(N3CCN(CC(=O)N4CCOCC4)CC3)n2)C1
InChIInChI=1S/C31H41N13O4S/c32-22-15-23(33)19-44(18-22)31-37-29(36-30(38-31)43-9-7-41(8-10-43)20-28(45)42-11-13-48-14-12-42)35-24-3-5-26(6-4-24)49(46,47)40-25-2-1-21-17-34-39-27(21)16-25/h1-6,16-17,22-23,40H,7-15,18-20,32-33H2,(H,34,39)(H,35,36,37,38)/t22-,23+
InChIKeyGQQHEVGAIPBXGQ-ZRZAMGCNSA-N
XLogP0.14
TPSA216.85 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.82
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide (CID 58948935) is 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(S(=O)(=O)Nc4ccc5cn[nH]c5c4)cc3)nc(N3CCN(CC(=O)N4CCOCC4)CC3)n2)C1.
What is the InChIKey of 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?
The InChIKey is GQQHEVGAIPBXGQ-ZRZAMGCNSA-N. The full InChI is InChI=1S/C31H41N13O4S/c32-22-15-23(33)19-44(18-22)31-37-29(36-30(38-31)43-9-7-41(8-10-43)20-28(45)42-11-13-48-14-12-42)35-24-3-5-26(6-4-24)49(46,47)40-25-2-1-21-17-34-39-27(21)16-25/h1-6,16-17,22-23,40H,7-15,18-20,32-33H2,(H,34,39)(H,35,36,37,38)/t22-,23+.
What are the key properties of 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?
4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide has a molecular weight of 691.82 g/mol, XLogP of 0.14, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 58948935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).