1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

C20H30F2N10 — CID 21103857

IUPAC1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESNC1CC(N)CN(c2nc(NCc3ccc(F)cc3F)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C20H30F2N10/c21-12-2-1-11(17(22)3-12)6-27-18-28-19(31-7-13(23)4-14(24)8-31)30-20(29-18)32-9-15(25)5-16(26)10-32/h1-3,13-16H,4-10,23-26H2,(H,27,28,29,30)
InChIKeyADXTWGKKWKAVHM-UHFFFAOYSA-N
MW448.53 g/mol
LogP-0.51
Rot. Bonds5

About 1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 21103857) has the molecular formula C20H30F2N10 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID21103857
Molecular FormulaC20H30F2N10
Molecular Weight448.53 g/mol
Exact Mass448.26
IUPAC Name1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESNC1CC(N)CN(c2nc(NCc3ccc(F)cc3F)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C20H30F2N10/c21-12-2-1-11(17(22)3-12)6-27-18-28-19(31-7-13(23)4-14(24)8-31)30-20(29-18)32-9-15(25)5-16(26)10-32/h1-3,13-16H,4-10,23-26H2,(H,27,28,29,30)
InChIKeyADXTWGKKWKAVHM-UHFFFAOYSA-N
XLogP-0.51
TPSA161.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 21103857) is 1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is NC1CC(N)CN(c2nc(NCc3ccc(F)cc3F)nc(N3CC(N)CC(N)C3)n2)C1.
What is the InChIKey of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is ADXTWGKKWKAVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N10/c21-12-2-1-11(17(22)3-12)6-27-18-28-19(31-7-13(23)4-14(24)8-31)30-20(29-18)32-9-15(25)5-16(26)10-32/h1-3,13-16H,4-10,23-26H2,(H,27,28,29,30).
What are the key properties of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 448.53 g/mol, XLogP of -0.51, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 21103857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).