5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine

C18H30N12 — CID 58949137

IUPAC5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine
SMILESNc1cncc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)c1
InChIInChI=1S/C18H30N12/c19-10-3-15(5-24-4-10)25-16-26-17(29-6-11(20)1-12(21)7-29)28-18(27-16)30-8-13(22)2-14(23)9-30/h3-5,11-14H,1-2,6-9,19-23H2,(H,25,26,27,28)/t11-,12+,13-,14+
InChIKeyVWOBCEWDBKMOMW-KPWCQOOUSA-N
MW414.52 g/mol
LogP-1.68
Rot. Bonds4

About 5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine

5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine (PubChem CID 58949137) has the molecular formula C18H30N12 and a molecular weight of 414.52 g/mol. Its IUPAC name is 5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine.

Molecular Properties

Compound Name5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine
PubChem CID58949137
Molecular FormulaC18H30N12
Molecular Weight414.52 g/mol
Exact Mass414.27
IUPAC Name5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine
SMILESNc1cncc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)c1
InChIInChI=1S/C18H30N12/c19-10-3-15(5-24-4-10)25-16-26-17(29-6-11(20)1-12(21)7-29)28-18(27-16)30-8-13(22)2-14(23)9-30/h3-5,11-14H,1-2,6-9,19-23H2,(H,25,26,27,28)/t11-,12+,13-,14+
InChIKeyVWOBCEWDBKMOMW-KPWCQOOUSA-N
XLogP-1.68
TPSA200.17 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500414.52
LogP ≤ 5-1.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine?
The IUPAC name of 5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine (CID 58949137) is 5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine.
What is the SMILES notation for 5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine?
The canonical SMILES for 5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine is Nc1cncc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)c1.
What is the InChIKey of 5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine?
The InChIKey is VWOBCEWDBKMOMW-KPWCQOOUSA-N. The full InChI is InChI=1S/C18H30N12/c19-10-3-15(5-24-4-10)25-16-26-17(29-6-11(20)1-12(21)7-29)28-18(27-16)30-8-13(22)2-14(23)9-30/h3-5,11-14H,1-2,6-9,19-23H2,(H,25,26,27,28)/t11-,12+,13-,14+.
What are the key properties of 5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine?
5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine has a molecular weight of 414.52 g/mol, XLogP of -1.68, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]pyridine-3,5-diamine is sourced from PubChem (CID 58949137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).