2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one

C26H31N9O2 — CID 58949213

IUPAC2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc4c(c3)C(=O)c3ccccc3-4)nc(N3C[C@H](N)C[C@@H]3CO)n2)C1
InChIInChI=1S/C26H31N9O2/c27-14-7-15(28)11-34(10-14)25-31-24(32-26(33-25)35-12-16(29)8-18(35)13-36)30-17-5-6-20-19-3-1-2-4-21(19)23(37)22(20)9-17/h1-6,9,14-16,18,36H,7-8,10-13,27-29H2,(H,30,31,32,33)/t14-,15+,16-,18-/m1/s1
InChIKeyHHEVFVNCGPTTKC-KYHPRHEASA-N
MW501.60 g/mol
LogP0.59
Rot. Bonds5

About 2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one

2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one (PubChem CID 58949213) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one.

Molecular Properties

Compound Name2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one
PubChem CID58949213
Molecular FormulaC26H31N9O2
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Name2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc4c(c3)C(=O)c3ccccc3-4)nc(N3C[C@H](N)C[C@@H]3CO)n2)C1
InChIInChI=1S/C26H31N9O2/c27-14-7-15(28)11-34(10-14)25-31-24(32-26(33-25)35-12-16(29)8-18(35)13-36)30-17-5-6-20-19-3-1-2-4-21(19)23(37)22(20)9-17/h1-6,9,14-16,18,36H,7-8,10-13,27-29H2,(H,30,31,32,33)/t14-,15+,16-,18-/m1/s1
InChIKeyHHEVFVNCGPTTKC-KYHPRHEASA-N
XLogP0.59
TPSA172.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one?
The IUPAC name of 2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one (CID 58949213) is 2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one.
What is the SMILES notation for 2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one?
The canonical SMILES for 2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc4c(c3)C(=O)c3ccccc3-4)nc(N3C[C@H](N)C[C@@H]3CO)n2)C1.
What is the InChIKey of 2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one?
The InChIKey is HHEVFVNCGPTTKC-KYHPRHEASA-N. The full InChI is InChI=1S/C26H31N9O2/c27-14-7-15(28)11-34(10-14)25-31-24(32-26(33-25)35-12-16(29)8-18(35)13-36)30-17-5-6-20-19-3-1-2-4-21(19)23(37)22(20)9-17/h1-6,9,14-16,18,36H,7-8,10-13,27-29H2,(H,30,31,32,33)/t14-,15+,16-,18-/m1/s1.
What are the key properties of 2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one?
2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one has a molecular weight of 501.60 g/mol, XLogP of 0.59, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one is sourced from PubChem (CID 58949213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).