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

C27H36N12O3S — CID 21103739

IUPAC4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide
SMILESNC[C@@H]1CN(c2nc(Nc3ccc(S(=O)(=O)Nc4ccc5cn[nH]c5c4)cc3)nc(N3CC(N)CC(N)C3)n2)CC[C@@H]1O
InChIInChI=1S/C27H36N12O3S/c28-11-17-13-38(8-7-24(17)40)26-33-25(34-27(35-26)39-14-18(29)9-19(30)15-39)32-20-3-5-22(6-4-20)43(41,42)37-21-2-1-16-12-31-36-23(16)10-21/h1-6,10,12,17-19,24,37,40H,7-9,11,13-15,28-30H2,(H,31,36)(H,32,33,34,35)/t17-,18?,19?,24+/m1/s1
InChIKeyNQRLPBUBIIFEQZ-HIZCABIMSA-N
MW608.73 g/mol
LogP0.30
Rot. Bonds8

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

4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide (PubChem CID 21103739) has the molecular formula C27H36N12O3S and a molecular weight of 608.73 g/mol. Its IUPAC name is 4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide
PubChem CID21103739
Molecular FormulaC27H36N12O3S
Molecular Weight608.73 g/mol
Exact Mass608.28
IUPAC Name4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide
SMILESNC[C@@H]1CN(c2nc(Nc3ccc(S(=O)(=O)Nc4ccc5cn[nH]c5c4)cc3)nc(N3CC(N)CC(N)C3)n2)CC[C@@H]1O
InChIInChI=1S/C27H36N12O3S/c28-11-17-13-38(8-7-24(17)40)26-33-25(34-27(35-26)39-14-18(29)9-19(30)15-39)32-20-3-5-22(6-4-20)43(41,42)37-21-2-1-16-12-31-36-23(16)10-21/h1-6,10,12,17-19,24,37,40H,7-9,11,13-15,28-30H2,(H,31,36)(H,32,33,34,35)/t17-,18?,19?,24+/m1/s1
InChIKeyNQRLPBUBIIFEQZ-HIZCABIMSA-N
XLogP0.30
TPSA230.32 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 50.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide (CID 21103739) is 4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide is NC[C@@H]1CN(c2nc(Nc3ccc(S(=O)(=O)Nc4ccc5cn[nH]c5c4)cc3)nc(N3CC(N)CC(N)C3)n2)CC[C@@H]1O.
What is the InChIKey of 4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?
The InChIKey is NQRLPBUBIIFEQZ-HIZCABIMSA-N. The full InChI is InChI=1S/C27H36N12O3S/c28-11-17-13-38(8-7-24(17)40)26-33-25(34-27(35-26)39-14-18(29)9-19(30)15-39)32-20-3-5-22(6-4-20)43(41,42)37-21-2-1-16-12-31-36-23(16)10-21/h1-6,10,12,17-19,24,37,40H,7-9,11,13-15,28-30H2,(H,31,36)(H,32,33,34,35)/t17-,18?,19?,24+/m1/s1.
What are the key properties of 4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?
4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide has a molecular weight of 608.73 g/mol, XLogP of 0.30, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 21103739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).