(3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine

C19H28FN9 — CID 71171659

IUPAC(3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccccc3F)nc(N3CCC[C@H](N)C3)n2)C1
InChIInChI=1S/C19H28FN9/c20-15-5-1-2-6-16(15)24-17-25-18(28-7-3-4-12(21)9-28)27-19(26-17)29-10-13(22)8-14(23)11-29/h1-2,5-6,12-14H,3-4,7-11,21-23H2,(H,24,25,26,27)/t12-,13-,14+/m0/s1
InChIKeySMOGZMQXGAFZMP-MELADBBJSA-N
MW401.49 g/mol
LogP0.55
Rot. Bonds4

About (3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine

(3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 71171659) has the molecular formula C19H28FN9 and a molecular weight of 401.49 g/mol. Its IUPAC name is (3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name(3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID71171659
Molecular FormulaC19H28FN9
Molecular Weight401.49 g/mol
Exact Mass401.25
IUPAC Name(3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccccc3F)nc(N3CCC[C@H](N)C3)n2)C1
InChIInChI=1S/C19H28FN9/c20-15-5-1-2-6-16(15)24-17-25-18(28-7-3-4-12(21)9-28)27-19(26-17)29-10-13(22)8-14(23)11-29/h1-2,5-6,12-14H,3-4,7-11,21-23H2,(H,24,25,26,27)/t12-,13-,14+/m0/s1
InChIKeySMOGZMQXGAFZMP-MELADBBJSA-N
XLogP0.55
TPSA135.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of (3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 71171659) is (3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for (3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for (3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccccc3F)nc(N3CCC[C@H](N)C3)n2)C1.
What is the InChIKey of (3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is SMOGZMQXGAFZMP-MELADBBJSA-N. The full InChI is InChI=1S/C19H28FN9/c20-15-5-1-2-6-16(15)24-17-25-18(28-7-3-4-12(21)9-28)27-19(26-17)29-10-13(22)8-14(23)11-29/h1-2,5-6,12-14H,3-4,7-11,21-23H2,(H,24,25,26,27)/t12-,13-,14+/m0/s1.
What are the key properties of (3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
(3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 401.49 g/mol, XLogP of 0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 71171659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).