(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

C23H42N10 — CID 158234877

IUPAC(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCC1(C)[C@H]2CC[C@H](CNc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)[C@@H]1C2
InChIInChI=1S/C23H42N10/c1-23(2)14-4-3-13(19(23)5-14)8-28-20-29-21(32-9-15(24)6-16(25)10-32)31-22(30-20)33-11-17(26)7-18(27)12-33/h13-19H,3-12,24-27H2,1-2H3,(H,28,29,30,31)/t13-,14+,15-,16+,17-,18+,19+/m1/s1
InChIKeyGEVKWQCEJFHEFG-LUMDGCDRSA-N
MW458.66 g/mol
LogP0.09
Rot. Bonds5

About (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 158234877) has the molecular formula C23H42N10 and a molecular weight of 458.66 g/mol. Its IUPAC name is (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID158234877
Molecular FormulaC23H42N10
Molecular Weight458.66 g/mol
Exact Mass458.36
IUPAC Name(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCC1(C)[C@H]2CC[C@H](CNc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)[C@@H]1C2
InChIInChI=1S/C23H42N10/c1-23(2)14-4-3-13(19(23)5-14)8-28-20-29-21(32-9-15(24)6-16(25)10-32)31-22(30-20)33-11-17(26)7-18(27)12-33/h13-19H,3-12,24-27H2,1-2H3,(H,28,29,30,31)/t13-,14+,15-,16+,17-,18+,19+/m1/s1
InChIKeyGEVKWQCEJFHEFG-LUMDGCDRSA-N
XLogP0.09
TPSA161.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.66
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine with MolForge

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Related Compounds

(3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 58865845
(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
3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]propan-1-ol
CID 58865494
(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 58949013
(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 58865436
1-[(1S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-methylmethanamine
CID 89377744
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836
2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide
CID 44534177
[1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol
CID 58948956
1-[4-(3,5-diaminopiperidin-1-yl)-6-(1-methoxypropan-2-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21103890
(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(1-methoxypropan-2-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 58948876
N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine
CID 67087592

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 158234877) is (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is CC1(C)[C@H]2CC[C@H](CNc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)[C@@H]1C2.
What is the InChIKey of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is GEVKWQCEJFHEFG-LUMDGCDRSA-N. The full InChI is InChI=1S/C23H42N10/c1-23(2)14-4-3-13(19(23)5-14)8-28-20-29-21(32-9-15(24)6-16(25)10-32)31-22(30-20)33-11-17(26)7-18(27)12-33/h13-19H,3-12,24-27H2,1-2H3,(H,28,29,30,31)/t13-,14+,15-,16+,17-,18+,19+/m1/s1.
What are the key properties of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 458.66 g/mol, XLogP of 0.09, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 158234877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).