1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride

C18H35ClN10O — CID 162338484

IUPAC1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(N3CCCC(O)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C18H34N10O.ClH/c19-11-4-12(20)7-27(6-11)17-23-16(26-3-1-2-15(29)10-26)24-18(25-17)28-8-13(21)5-14(22)9-28;/h11-15,29H,1-10,19-22H2;1H/t11-,12+,13-,14+,15?;
InChIKeyBBBLLOSETUAJHZ-SPGICSPHSA-N
MW443.00 g/mol
LogP-2.02
Rot. Bonds3

About 1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride

1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride (PubChem CID 162338484) has the molecular formula C18H35ClN10O and a molecular weight of 443.00 g/mol. Its IUPAC name is 1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride.

Molecular Properties

Compound Name1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride
PubChem CID162338484
Molecular FormulaC18H35ClN10O
Molecular Weight443.00 g/mol
Exact Mass442.27
IUPAC Name1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(N3CCCC(O)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C18H34N10O.ClH/c19-11-4-12(20)7-27(6-11)17-23-16(26-3-1-2-15(29)10-26)24-18(25-17)28-8-13(21)5-14(22)9-28;/h11-15,29H,1-10,19-22H2;1H/t11-,12+,13-,14+,15?;
InChIKeyBBBLLOSETUAJHZ-SPGICSPHSA-N
XLogP-2.02
TPSA172.70 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.00
LogP ≤ 5-2.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21103664
1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid
CID 69425487
[1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol
CID 58948956
phenyl 4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate
CID 91162824
N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide
CID 58949120
N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide
CID 58948951
1-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]piperidin-3-ol
CID 80906673
(3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 71171659
(3R,5R)-1-[4-[(3R,5R)-3,5-diaminopiperidin-1-yl]-6-hydrazinyl-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 140519096
(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
1-(4-chloro-6-methylpyrimidin-2-yl)piperidin-3-amine;hydrochloride
CID 71638450
1-(3,5,6-trichloro-2-pyridinyl)piperidin-3-ol
CID 102750356

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride?
The IUPAC name of 1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride (CID 162338484) is 1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride.
What is the SMILES notation for 1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride?
The canonical SMILES for 1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2nc(N3CCCC(O)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of 1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride?
The InChIKey is BBBLLOSETUAJHZ-SPGICSPHSA-N. The full InChI is InChI=1S/C18H34N10O.ClH/c19-11-4-12(20)7-27(6-11)17-23-16(26-3-1-2-15(29)10-26)24-18(25-17)28-8-13(21)5-14(22)9-28;/h11-15,29H,1-10,19-22H2;1H/t11-,12+,13-,14+,15?;.
What are the key properties of 1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride?
1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride has a molecular weight of 443.00 g/mol, XLogP of -2.02, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride is sourced from PubChem (CID 162338484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).