(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine

C17H32N10O — CID 58865643

IUPAC(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(N3CCOCC3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C17H32N10O/c18-11-5-12(19)8-26(7-11)16-22-15(25-1-3-28-4-2-25)23-17(24-16)27-9-13(20)6-14(21)10-27/h11-14H,1-10,18-21H2/t11-,12+,13-,14+
InChIKeyFFVOMAHRDXHPMH-KPWCQOOUSA-N
MW392.51 g/mol
LogP-2.56
Rot. Bonds3

About (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine

(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 58865643) has the molecular formula C17H32N10O and a molecular weight of 392.51 g/mol. Its IUPAC name is (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID58865643
Molecular FormulaC17H32N10O
Molecular Weight392.51 g/mol
Exact Mass392.28
IUPAC Name(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(N3CCOCC3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C17H32N10O/c18-11-5-12(19)8-26(7-11)16-22-15(25-1-3-28-4-2-25)23-17(24-16)27-9-13(20)6-14(21)10-27/h11-14H,1-10,18-21H2/t11-,12+,13-,14+
InChIKeyFFVOMAHRDXHPMH-KPWCQOOUSA-N
XLogP-2.56
TPSA161.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 5-2.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 58865643) is (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine is N[C@@H]1C[C@H](N)CN(c2nc(N3CCOCC3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is FFVOMAHRDXHPMH-KPWCQOOUSA-N. The full InChI is InChI=1S/C17H32N10O/c18-11-5-12(19)8-26(7-11)16-22-15(25-1-3-28-4-2-25)23-17(24-16)27-9-13(20)6-14(21)10-27/h11-14H,1-10,18-21H2/t11-,12+,13-,14+.
What are the key properties of (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 392.51 g/mol, XLogP of -2.56, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 58865643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).