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

C20H41N11 — CID 140519098

IUPAC(3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCCC1CCCCN1C1(N)N=C(N2C[C@H](N)C[C@H](N)C2)NC(N2C[C@H](N)C[C@H](N)C2)=N1
InChIInChI=1S/C20H41N11/c1-2-17-5-3-4-6-31(17)20(25)27-18(29-9-13(21)7-14(22)10-29)26-19(28-20)30-11-15(23)8-16(24)12-30/h13-17H,2-12,21-25H2,1H3,(H,26,27,28)/t13-,14+,15-,16+,17?
InChIKeyRWWQOOIDJUHLQG-SJJOOFSGSA-N
MW435.63 g/mol
LogP-2.14
Rot. Bonds2

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

(3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 140519098) has the molecular formula C20H41N11 and a molecular weight of 435.63 g/mol. Its IUPAC name is (3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name(3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID140519098
Molecular FormulaC20H41N11
Molecular Weight435.63 g/mol
Exact Mass435.35
IUPAC Name(3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCCC1CCCCN1C1(N)N=C(N2C[C@H](N)C[C@H](N)C2)NC(N2C[C@H](N)C[C@H](N)C2)=N1
InChIInChI=1S/C20H41N11/c1-2-17-5-3-4-6-31(17)20(25)27-18(29-9-13(21)7-14(22)10-29)26-19(28-20)30-11-15(23)8-16(24)12-30/h13-17H,2-12,21-25H2,1H3,(H,26,27,28)/t13-,14+,15-,16+,17?
InChIKeyRWWQOOIDJUHLQG-SJJOOFSGSA-N
XLogP-2.14
TPSA176.57 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500435.63
LogP ≤ 5-2.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of (3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 140519098) is (3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for (3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for (3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine is CCC1CCCCN1C1(N)N=C(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 (3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is RWWQOOIDJUHLQG-SJJOOFSGSA-N. The full InChI is InChI=1S/C20H41N11/c1-2-17-5-3-4-6-31(17)20(25)27-18(29-9-13(21)7-14(22)10-29)26-19(28-20)30-11-15(23)8-16(24)12-30/h13-17H,2-12,21-25H2,1H3,(H,26,27,28)/t13-,14+,15-,16+,17?.
What are the key properties of (3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
(3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 435.63 g/mol, XLogP of -2.14, 2 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 140519098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).