1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine

C23H38N10 — CID 21104211

IUPAC1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCCC(C)c1ccc(Nc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)cc1
InChIInChI=1S/C23H38N10/c1-3-14(2)15-4-6-20(7-5-15)28-21-29-22(32-10-16(24)8-17(25)11-32)31-23(30-21)33-12-18(26)9-19(27)13-33/h4-7,14,16-19H,3,8-13,24-27H2,1-2H3,(H,28,29,30,31)
InChIKeyJQYFQZPDUUKYJH-UHFFFAOYSA-N
MW454.63 g/mol
LogP0.86
Rot. Bonds6

About 1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine

1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 21104211) has the molecular formula C23H38N10 and a molecular weight of 454.63 g/mol. Its IUPAC name is 1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID21104211
Molecular FormulaC23H38N10
Molecular Weight454.63 g/mol
Exact Mass454.33
IUPAC Name1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCCC(C)c1ccc(Nc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)cc1
InChIInChI=1S/C23H38N10/c1-3-14(2)15-4-6-20(7-5-15)28-21-29-22(32-10-16(24)8-17(25)11-32)31-23(30-21)33-12-18(26)9-19(27)13-33/h4-7,14,16-19H,3,8-13,24-27H2,1-2H3,(H,28,29,30,31)
InChIKeyJQYFQZPDUUKYJH-UHFFFAOYSA-N
XLogP0.86
TPSA161.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.63
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58949392
1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone
CID 58949345
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
CID 169426364
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
CID 161022740
1-[4-(3,5-diaminopiperidin-1-yl)-6-(2,3-dihydro-1H-inden-5-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21104268
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 58949387
4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 21104209
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;hydrochloride
CID 162327040
5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine
CID 58949137
1-[4-(3H-benzimidazol-5-ylamino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21103841
(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 58949081
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
CID 45263750

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of 1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 21104211) is 1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for 1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for 1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is CCC(C)c1ccc(Nc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)cc1.
What is the InChIKey of 1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is JQYFQZPDUUKYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N10/c1-3-14(2)15-4-6-20(7-5-15)28-21-29-22(32-10-16(24)8-17(25)11-32)31-23(30-21)33-12-18(26)9-19(27)13-33/h4-7,14,16-19H,3,8-13,24-27H2,1-2H3,(H,28,29,30,31).
What are the key properties of 1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 454.63 g/mol, XLogP of 0.86, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butan-2-ylanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 21104211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).