2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide

C26H50F2N8O2 — CID 155150979

IUPAC2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide
SMILESCCC(F)CNC(C)C(C(=O)NC1CN(C)CC(F)C1N1CCCC(C(=O)N2CCN(C)CC2)C1)C(N)N
InChIInChI=1S/C26H50F2N8O2/c1-5-19(27)13-31-17(2)22(24(29)30)25(37)32-21-16-34(4)15-20(28)23(21)36-8-6-7-18(14-36)26(38)35-11-9-33(3)10-12-35/h17-24,31H,5-16,29-30H2,1-4H3,(H,32,37)
InChIKeyLIZDQIWRTIXYQB-UHFFFAOYSA-N
MW544.74 g/mol
LogP-0.80
Rot. Bonds10

About 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide

2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide (PubChem CID 155150979) has the molecular formula C26H50F2N8O2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide.

Molecular Properties

Compound Name2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide
PubChem CID155150979
Molecular FormulaC26H50F2N8O2
Molecular Weight544.74 g/mol
Exact Mass544.40
IUPAC Name2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide
SMILESCCC(F)CNC(C)C(C(=O)NC1CN(C)CC(F)C1N1CCCC(C(=O)N2CCN(C)CC2)C1)C(N)N
InChIInChI=1S/C26H50F2N8O2/c1-5-19(27)13-31-17(2)22(24(29)30)25(37)32-21-16-34(4)15-20(28)23(21)36-8-6-7-18(14-36)26(38)35-11-9-33(3)10-12-35/h17-24,31H,5-16,29-30H2,1-4H3,(H,32,37)
InChIKeyLIZDQIWRTIXYQB-UHFFFAOYSA-N
XLogP-0.80
TPSA123.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide?
The IUPAC name of 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide (CID 155150979) is 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide.
What is the SMILES notation for 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide?
The canonical SMILES for 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide is CCC(F)CNC(C)C(C(=O)NC1CN(C)CC(F)C1N1CCCC(C(=O)N2CCN(C)CC2)C1)C(N)N.
What is the InChIKey of 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide?
The InChIKey is LIZDQIWRTIXYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50F2N8O2/c1-5-19(27)13-31-17(2)22(24(29)30)25(37)32-21-16-34(4)15-20(28)23(21)36-8-6-7-18(14-36)26(38)35-11-9-33(3)10-12-35/h17-24,31H,5-16,29-30H2,1-4H3,(H,32,37).
What are the key properties of 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide?
2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide has a molecular weight of 544.74 g/mol, XLogP of -0.80, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[5-fluoro-1-methyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide is sourced from PubChem (CID 155150979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).