(3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride

C20H38ClN11 — CID 162335966

IUPAC(3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(NN3CC4CCCC4C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C20H37N11.ClH/c21-14-4-15(22)9-29(8-14)19-25-18(28-31-6-12-2-1-3-13(12)7-31)26-20(27-19)30-10-16(23)5-17(24)11-30;/h12-17H,1-11,21-24H2,(H,25,26,27,28);1H/t12?,13?,14-,15+,16-,17+;
InChIKeyFUUYTWZXPWYLCX-WSEMEKMGSA-N
MW468.05 g/mol
LogP-0.92
Rot. Bonds4

About (3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride

(3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride (PubChem CID 162335966) has the molecular formula C20H38ClN11 and a molecular weight of 468.05 g/mol. Its IUPAC name is (3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride.

Molecular Properties

Compound Name(3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
PubChem CID162335966
Molecular FormulaC20H38ClN11
Molecular Weight468.05 g/mol
Exact Mass467.30
IUPAC Name(3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(NN3CC4CCCC4C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C20H37N11.ClH/c21-14-4-15(22)9-29(8-14)19-25-18(28-31-6-12-2-1-3-13(12)7-31)26-20(27-19)30-10-16(23)5-17(24)11-30;/h12-17H,1-11,21-24H2,(H,25,26,27,28);1H/t12?,13?,14-,15+,16-,17+;
InChIKeyFUUYTWZXPWYLCX-WSEMEKMGSA-N
XLogP-0.92
TPSA164.50 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.05
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride?
The IUPAC name of (3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride (CID 162335966) is (3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride.
What is the SMILES notation for (3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride?
The canonical SMILES for (3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2nc(NN3CC4CCCC4C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of (3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride?
The InChIKey is FUUYTWZXPWYLCX-WSEMEKMGSA-N. The full InChI is InChI=1S/C20H37N11.ClH/c21-14-4-15(22)9-29(8-14)19-25-18(28-31-6-12-2-1-3-13(12)7-31)26-20(27-19)30-10-16(23)5-17(24)11-30;/h12-17H,1-11,21-24H2,(H,25,26,27,28);1H/t12?,13?,14-,15+,16-,17+;.
What are the key properties of (3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride?
(3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride has a molecular weight of 468.05 g/mol, XLogP of -0.92, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride is sourced from PubChem (CID 162335966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).