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

C17H34N10O — CID 58948876

IUPAC(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(1-methoxypropan-2-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCOCC(C)Nc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1
InChIInChI=1S/C17H34N10O/c1-10(9-28-2)22-15-23-16(26-5-11(18)3-12(19)6-26)25-17(24-15)27-7-13(20)4-14(21)8-27/h10-14H,3-9,18-21H2,1-2H3,(H,22,23,24,25)/t10?,11-,12+,13-,14+
InChIKeyQEBZFSQRWLMWTR-LTQVTBIESA-N
MW394.53 g/mol
LogP-1.95
Rot. Bonds6

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

(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(1-methoxypropan-2-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 58948876) has the molecular formula C17H34N10O and a molecular weight of 394.53 g/mol. Its IUPAC name is (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(1-methoxypropan-2-ylamino)-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-(1-methoxypropan-2-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID58948876
Molecular FormulaC17H34N10O
Molecular Weight394.53 g/mol
Exact Mass394.29
IUPAC Name(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(1-methoxypropan-2-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCOCC(C)Nc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1
InChIInChI=1S/C17H34N10O/c1-10(9-28-2)22-15-23-16(26-5-11(18)3-12(19)6-26)25-17(24-15)27-7-13(20)4-14(21)8-27/h10-14H,3-9,18-21H2,1-2H3,(H,22,23,24,25)/t10?,11-,12+,13-,14+
InChIKeyQEBZFSQRWLMWTR-LTQVTBIESA-N
XLogP-1.95
TPSA170.49 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 5-1.95
H-Bond Donors ≤ 55
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-(1-methoxypropan-2-ylamino)-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-(1-methoxypropan-2-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 58948876) is (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(1-methoxypropan-2-ylamino)-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-(1-methoxypropan-2-ylamino)-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-(1-methoxypropan-2-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is COCC(C)Nc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1.
What is the InChIKey of (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(1-methoxypropan-2-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is QEBZFSQRWLMWTR-LTQVTBIESA-N. The full InChI is InChI=1S/C17H34N10O/c1-10(9-28-2)22-15-23-16(26-5-11(18)3-12(19)6-26)25-17(24-15)27-7-13(20)4-14(21)8-27/h10-14H,3-9,18-21H2,1-2H3,(H,22,23,24,25)/t10?,11-,12+,13-,14+.
What are the key properties of (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(1-methoxypropan-2-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(1-methoxypropan-2-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 394.53 g/mol, XLogP of -1.95, 6 rotatable bonds, 5 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-(1-methoxypropan-2-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 58948876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).