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

C17H33N11 — CID 21104290

IUPAC(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(NC3CCNC3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C17H33N11/c18-10-3-11(19)7-27(6-10)16-24-15(23-14-1-2-22-5-14)25-17(26-16)28-8-12(20)4-13(21)9-28/h10-14,22H,1-9,18-21H2,(H,23,24,25,26)/t10-,11+,12-,13+,14?
InChIKeyFHGDROKXDRVYET-VEDUHTKKSA-N
MW391.53 g/mol
LogP-2.63
Rot. Bonds4

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

(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 21104290) has the molecular formula C17H33N11 and a molecular weight of 391.53 g/mol. Its IUPAC name is (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(pyrrolidin-3-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-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID21104290
Molecular FormulaC17H33N11
Molecular Weight391.53 g/mol
Exact Mass391.29
IUPAC Name(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(NC3CCNC3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C17H33N11/c18-10-3-11(19)7-27(6-10)16-24-15(23-14-1-2-22-5-14)25-17(26-16)28-8-12(20)4-13(21)9-28/h10-14,22H,1-9,18-21H2,(H,23,24,25,26)/t10-,11+,12-,13+,14?
InChIKeyFHGDROKXDRVYET-VEDUHTKKSA-N
XLogP-2.63
TPSA173.29 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500391.53
LogP ≤ 5-2.63
H-Bond Donors ≤ 56
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-(pyrrolidin-3-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-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 21104290) is (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(pyrrolidin-3-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-(pyrrolidin-3-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-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is N[C@@H]1C[C@H](N)CN(c2nc(NC3CCNC3)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-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is FHGDROKXDRVYET-VEDUHTKKSA-N. The full InChI is InChI=1S/C17H33N11/c18-10-3-11(19)7-27(6-10)16-24-15(23-14-1-2-22-5-14)25-17(26-16)28-8-12(20)4-13(21)9-28/h10-14,22H,1-9,18-21H2,(H,23,24,25,26)/t10-,11+,12-,13+,14?.
What are the key properties of (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 391.53 g/mol, XLogP of -2.63, 4 rotatable bonds, 6 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-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 21104290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).