(1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol

C27H38N10O — CID 69423563

IUPAC(1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol
SMILESN[C@@H]1C[C@H](N)CN(c2nc(N[C@H](c3ccccc3)[C@@H](O)c3ccccc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C27H38N10O/c28-19-11-20(29)14-36(13-19)26-33-25(34-27(35-26)37-15-21(30)12-22(31)16-37)32-23(17-7-3-1-4-8-17)24(38)18-9-5-2-6-10-18/h1-10,19-24,38H,11-16,28-31H2,(H,32,33,34,35)/t19-,20+,21-,22+,23-,24+/m1/s1
InChIKeyKXBKMQYIMXGDJQ-MIYXWFHDSA-N
MW518.67 g/mol
LogP0.49
Rot. Bonds7

About (1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol

(1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol (PubChem CID 69423563) has the molecular formula C27H38N10O and a molecular weight of 518.67 g/mol. Its IUPAC name is (1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol.

Molecular Properties

Compound Name(1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol
PubChem CID69423563
Molecular FormulaC27H38N10O
Molecular Weight518.67 g/mol
Exact Mass518.32
IUPAC Name(1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol
SMILESN[C@@H]1C[C@H](N)CN(c2nc(N[C@H](c3ccccc3)[C@@H](O)c3ccccc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C27H38N10O/c28-19-11-20(29)14-36(13-19)26-33-25(34-27(35-26)37-15-21(30)12-22(31)16-37)32-23(17-7-3-1-4-8-17)24(38)18-9-5-2-6-10-18/h1-10,19-24,38H,11-16,28-31H2,(H,32,33,34,35)/t19-,20+,21-,22+,23-,24+/m1/s1
InChIKeyKXBKMQYIMXGDJQ-MIYXWFHDSA-N
XLogP0.49
TPSA181.49 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol?
The IUPAC name of (1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol (CID 69423563) is (1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol.
What is the SMILES notation for (1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol?
The canonical SMILES for (1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol is N[C@@H]1C[C@H](N)CN(c2nc(N[C@H](c3ccccc3)[C@@H](O)c3ccccc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of (1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol?
The InChIKey is KXBKMQYIMXGDJQ-MIYXWFHDSA-N. The full InChI is InChI=1S/C27H38N10O/c28-19-11-20(29)14-36(13-19)26-33-25(34-27(35-26)37-15-21(30)12-22(31)16-37)32-23(17-7-3-1-4-8-17)24(38)18-9-5-2-6-10-18/h1-10,19-24,38H,11-16,28-31H2,(H,32,33,34,35)/t19-,20+,21-,22+,23-,24+/m1/s1.
What are the key properties of (1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol?
(1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol has a molecular weight of 518.67 g/mol, XLogP of 0.49, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-1,2-diphenylethanol is sourced from PubChem (CID 69423563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).