ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate

C20H37N11O2 — CID 58865697

IUPACethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)CC1
InChIInChI=1S/C20H37N11O2/c1-2-33-20(32)29-5-3-28(4-6-29)17-25-18(30-9-13(21)7-14(22)10-30)27-19(26-17)31-11-15(23)8-16(24)12-31/h13-16H,2-12,21-24H2,1H3/t13-,14+,15-,16+
InChIKeySHMXYYZMFGKETG-GEEKYZPCSA-N
MW463.59 g/mol
LogP-2.12
Rot. Bonds4

About ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate

ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate (PubChem CID 58865697) has the molecular formula C20H37N11O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate
PubChem CID58865697
Molecular FormulaC20H37N11O2
Molecular Weight463.59 g/mol
Exact Mass463.31
IUPAC Nameethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)CC1
InChIInChI=1S/C20H37N11O2/c1-2-33-20(32)29-5-3-28(4-6-29)17-25-18(30-9-13(21)7-14(22)10-30)27-19(26-17)31-11-15(23)8-16(24)12-31/h13-16H,2-12,21-24H2,1H3/t13-,14+,15-,16+
InChIKeySHMXYYZMFGKETG-GEEKYZPCSA-N
XLogP-2.12
TPSA182.01 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-{[4-(dipropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino}piperidine-1-carboxylate
CID 3242341
ethyl 4-[(4,6-dimorpholino-1,3,5-triazin-2-yl)amino]tetrahydro-1(2H)-pyridinecarboxylate
CID 2951094
4-N,4-N-diethyl-2-N-(2-morpholin-4-ylethyl)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine
CID 117094271
1-[4-(3,5-Diaminopiperidin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21103670
(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
Ethyl 4-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate
CID 72447709
Tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
CID 146501756
Tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate;ethane
CID 153569643
ethyl 4-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate;hydrochloride
CID 169429840
Tert-butyl 4-[4,6-di(piperazin-1-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate
CID 175057666
Ethyl 4-[[4-chloro-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
CID 17387816
Ethyl 4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]piperidine-1-carboxylate
CID 80773658

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate (CID 58865697) is ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)CC1.
What is the InChIKey of ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
The InChIKey is SHMXYYZMFGKETG-GEEKYZPCSA-N. The full InChI is InChI=1S/C20H37N11O2/c1-2-33-20(32)29-5-3-28(4-6-29)17-25-18(30-9-13(21)7-14(22)10-30)27-19(26-17)31-11-15(23)8-16(24)12-31/h13-16H,2-12,21-24H2,1H3/t13-,14+,15-,16+.
What are the key properties of ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate has a molecular weight of 463.59 g/mol, XLogP of -2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58865697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).