4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate

C29H39FN8O3 — CID 59624803

IUPAC4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate
SMILESCN(C)CCCCOC(=O)NC1CCC(Nc2cc(CC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
InChIInChI=1S/C29H39FN8O3/c1-37(2)13-3-4-14-41-29(40)34-22-9-7-21(8-10-22)33-26-16-20(15-19-5-6-19)27-32-18-25(38(27)36-26)28(39)35-24-11-12-31-17-23(24)30/h11-12,16-19,21-22H,3-10,13-15H2,1-2H3,(H,33,36)(H,34,40)(H,31,35,39)
InChIKeyWKLIRIWWRYKVNP-UHFFFAOYSA-N
MW566.68 g/mol
LogP4.26
Rot. Bonds12

About 4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate

4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate (PubChem CID 59624803) has the molecular formula C29H39FN8O3 and a molecular weight of 566.68 g/mol. Its IUPAC name is 4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate
PubChem CID59624803
Molecular FormulaC29H39FN8O3
Molecular Weight566.68 g/mol
Exact Mass566.31
IUPAC Name4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate
SMILESCN(C)CCCCOC(=O)NC1CCC(Nc2cc(CC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
InChIInChI=1S/C29H39FN8O3/c1-37(2)13-3-4-14-41-29(40)34-22-9-7-21(8-10-22)33-26-16-20(15-19-5-6-19)27-32-18-25(38(27)36-26)28(39)35-24-11-12-31-17-23(24)30/h11-12,16-19,21-22H,3-10,13-15H2,1-2H3,(H,33,36)(H,34,40)(H,31,35,39)
InChIKeyWKLIRIWWRYKVNP-UHFFFAOYSA-N
XLogP4.26
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?
The IUPAC name of 4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate (CID 59624803) is 4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for 4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for 4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate is CN(C)CCCCOC(=O)NC1CCC(Nc2cc(CC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1.
What is the InChIKey of 4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?
The InChIKey is WKLIRIWWRYKVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN8O3/c1-37(2)13-3-4-14-41-29(40)34-22-9-7-21(8-10-22)33-26-16-20(15-19-5-6-19)27-32-18-25(38(27)36-26)28(39)35-24-11-12-31-17-23(24)30/h11-12,16-19,21-22H,3-10,13-15H2,1-2H3,(H,33,36)(H,34,40)(H,31,35,39).
What are the key properties of 4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?
4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate has a molecular weight of 566.68 g/mol, XLogP of 4.26, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl N-[4-[[8-(cyclopropylmethyl)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 59624803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).