3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one

C27H31N7O — CID 58865164

IUPAC3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one
SMILESNC[C@H]1CCCN(c2nc(Nc3ccc4c(c3)-c3ccccc3C4=O)nc(N3CCCCC3)n2)C1
InChIInChI=1S/C27H31N7O/c28-16-18-7-6-14-34(17-18)27-31-25(30-26(32-27)33-12-4-1-5-13-33)29-19-10-11-22-23(15-19)20-8-2-3-9-21(20)24(22)35/h2-3,8-11,15,18H,1,4-7,12-14,16-17,28H2,(H,29,30,31,32)/t18-/m1/s1
InChIKeySZQYFANCYJWSSD-GOSISDBHSA-N
MW469.59 g/mol
LogP3.99
Rot. Bonds5

About 3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one

3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one (PubChem CID 58865164) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one.

Molecular Properties

Compound Name3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one
PubChem CID58865164
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one
SMILESNC[C@H]1CCCN(c2nc(Nc3ccc4c(c3)-c3ccccc3C4=O)nc(N3CCCCC3)n2)C1
InChIInChI=1S/C27H31N7O/c28-16-18-7-6-14-34(17-18)27-31-25(30-26(32-27)33-12-4-1-5-13-33)29-19-10-11-22-23(15-19)20-8-2-3-9-21(20)24(22)35/h2-3,8-11,15,18H,1,4-7,12-14,16-17,28H2,(H,29,30,31,32)/t18-/m1/s1
InChIKeySZQYFANCYJWSSD-GOSISDBHSA-N
XLogP3.99
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one?
The IUPAC name of 3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one (CID 58865164) is 3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one.
What is the SMILES notation for 3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one?
The canonical SMILES for 3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one is NC[C@H]1CCCN(c2nc(Nc3ccc4c(c3)-c3ccccc3C4=O)nc(N3CCCCC3)n2)C1.
What is the InChIKey of 3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one?
The InChIKey is SZQYFANCYJWSSD-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31N7O/c28-16-18-7-6-14-34(17-18)27-31-25(30-26(32-27)33-12-4-1-5-13-33)29-19-10-11-22-23(15-19)20-8-2-3-9-21(20)24(22)35/h2-3,8-11,15,18H,1,4-7,12-14,16-17,28H2,(H,29,30,31,32)/t18-/m1/s1.
What are the key properties of 3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one?
3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one has a molecular weight of 469.59 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3R)-3-(aminomethyl)piperidin-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]fluoren-9-one is sourced from PubChem (CID 58865164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).