N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide

C29H40N8O2 — CID 67418486

IUPACN-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide
SMILESCN(CCN)c1ccc(NCc2cc(N3CCCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)n[nH]c2=O)nc1
InChIInChI=1S/C29H40N8O2/c1-29(2,3)22-9-7-20(8-10-22)27(38)33-23-6-5-14-37(19-23)26-16-21(28(39)35-34-26)17-31-25-12-11-24(18-32-25)36(4)15-13-30/h7-12,16,18,23H,5-6,13-15,17,19,30H2,1-4H3,(H,31,32)(H,33,38)(H,35,39)
InChIKeyNRPCHCLEMYDHGE-UHFFFAOYSA-N
MW532.69 g/mol
LogP2.87
Rot. Bonds9

About N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide

N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide (PubChem CID 67418486) has the molecular formula C29H40N8O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide
PubChem CID67418486
Molecular FormulaC29H40N8O2
Molecular Weight532.69 g/mol
Exact Mass532.33
IUPAC NameN-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide
SMILESCN(CCN)c1ccc(NCc2cc(N3CCCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)n[nH]c2=O)nc1
InChIInChI=1S/C29H40N8O2/c1-29(2,3)22-9-7-20(8-10-22)27(38)33-23-6-5-14-37(19-23)26-16-21(28(39)35-34-26)17-31-25-12-11-24(18-32-25)36(4)15-13-30/h7-12,16,18,23H,5-6,13-15,17,19,30H2,1-4H3,(H,31,32)(H,33,38)(H,35,39)
InChIKeyNRPCHCLEMYDHGE-UHFFFAOYSA-N
XLogP2.87
TPSA132.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide (CID 67418486) is N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide is CN(CCN)c1ccc(NCc2cc(N3CCCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)n[nH]c2=O)nc1.
What is the InChIKey of N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide?
The InChIKey is NRPCHCLEMYDHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O2/c1-29(2,3)22-9-7-20(8-10-22)27(38)33-23-6-5-14-37(19-23)26-16-21(28(39)35-34-26)17-31-25-12-11-24(18-32-25)36(4)15-13-30/h7-12,16,18,23H,5-6,13-15,17,19,30H2,1-4H3,(H,31,32)(H,33,38)(H,35,39).
What are the key properties of N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide?
N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide has a molecular weight of 532.69 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 67418486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).