(Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide

C26H30N8O — CID 144992935

IUPAC(Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESN/C(=C\N(N)CCCCc1cc2cc(Cc3ccccc3)[nH]c2nn1)C(=O)NCc1ccccn1
InChIInChI=1S/C26H30N8O/c27-24(26(35)30-17-22-11-4-6-12-29-22)18-34(28)13-7-5-10-21-15-20-16-23(31-25(20)33-32-21)14-19-8-2-1-3-9-19/h1-4,6,8-9,11-12,15-16,18H,5,7,10,13-14,17,27-28H2,(H,30,35)(H,31,33)/b24-18-
InChIKeyCMVJHLLSDBQSMT-MOHJPFBDSA-N
MW470.58 g/mol
LogP2.56
Rot. Bonds11

About (Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide

(Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 144992935) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID144992935
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name(Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESN/C(=C\N(N)CCCCc1cc2cc(Cc3ccccc3)[nH]c2nn1)C(=O)NCc1ccccn1
InChIInChI=1S/C26H30N8O/c27-24(26(35)30-17-22-11-4-6-12-29-22)18-34(28)13-7-5-10-21-15-20-16-23(31-25(20)33-32-21)14-19-8-2-1-3-9-19/h1-4,6,8-9,11-12,15-16,18H,5,7,10,13-14,17,27-28H2,(H,30,35)(H,31,33)/b24-18-
InChIKeyCMVJHLLSDBQSMT-MOHJPFBDSA-N
XLogP2.56
TPSA138.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide with MolForge

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Related Compounds

(Z)-2-amino-3-[amino-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-[[3-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 146527348
2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118620687
N-benzyl-N'-(pyridin-2-ylmethyl)oxamide
CID 3109924
N-(2-aminoethyl)-N'-(pyridin-2-ylmethyl)oxamide
CID 43315841
(Z)-2-amino-3-[amino-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 146527553
benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate
CID 146526954
N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
CID 118620879
N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide
CID 160926011
N'-benzyl-N-(2-pyridin-2-ylethyl)oxamide;ethane
CID 90877538
2-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 142012577
(Z)-2-amino-3-[amino-[4-[amino-[(Z)-2-amino-3-oxoprop-1-enyl]amino]butyl]amino]-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
CID 154982312
N-[2-(1H-indol-2-yl)ethyl]-4-pyridin-2-ylbutanamide
CID 71967911

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 144992935) is (Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide is N/C(=C\N(N)CCCCc1cc2cc(Cc3ccccc3)[nH]c2nn1)C(=O)NCc1ccccn1.
What is the InChIKey of (Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is CMVJHLLSDBQSMT-MOHJPFBDSA-N. The full InChI is InChI=1S/C26H30N8O/c27-24(26(35)30-17-22-11-4-6-12-29-22)18-34(28)13-7-5-10-21-15-20-16-23(31-25(20)33-32-21)14-19-8-2-1-3-9-19/h1-4,6,8-9,11-12,15-16,18H,5,7,10,13-14,17,27-28H2,(H,30,35)(H,31,33)/b24-18-.
What are the key properties of (Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide?
(Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 470.58 g/mol, XLogP of 2.56, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 144992935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).