2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

C29H33FN8O2 — CID 68761540

IUPAC2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2ccnn3c(C(=O)Nc4ccncc4F)c(NC4CCC(N)CC4)nc23)C2CC2)cc1
InChIInChI=1S/C29H33FN8O2/c1-40-22-10-2-18(3-11-22)17-37(21-8-9-21)25-13-15-33-38-26(29(39)35-24-12-14-32-16-23(24)30)27(36-28(25)38)34-20-6-4-19(31)5-7-20/h2-3,10-16,19-21,34H,4-9,17,31H2,1H3,(H,32,35,39)
InChIKeyPQUMFKORQYUGMQ-UHFFFAOYSA-N
MW544.64 g/mol
LogP4.38
Rot. Bonds9

About 2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 68761540) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is 2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID68761540
Molecular FormulaC29H33FN8O2
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2ccnn3c(C(=O)Nc4ccncc4F)c(NC4CCC(N)CC4)nc23)C2CC2)cc1
InChIInChI=1S/C29H33FN8O2/c1-40-22-10-2-18(3-11-22)17-37(21-8-9-21)25-13-15-33-38-26(29(39)35-24-12-14-32-16-23(24)30)27(36-28(25)38)34-20-6-4-19(31)5-7-20/h2-3,10-16,19-21,34H,4-9,17,31H2,1H3,(H,32,35,39)
InChIKeyPQUMFKORQYUGMQ-UHFFFAOYSA-N
XLogP4.38
TPSA122.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 68761540) is 2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(c2ccnn3c(C(=O)Nc4ccncc4F)c(NC4CCC(N)CC4)nc23)C2CC2)cc1.
What is the InChIKey of 2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is PQUMFKORQYUGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2/c1-40-22-10-2-18(3-11-22)17-37(21-8-9-21)25-13-15-33-38-26(29(39)35-24-12-14-32-16-23(24)30)27(36-28(25)38)34-20-6-4-19(31)5-7-20/h2-3,10-16,19-21,34H,4-9,17,31H2,1H3,(H,32,35,39).
What are the key properties of 2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 544.64 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 68761540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).