6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine

C26H31FN6O2 — CID 170631257

IUPAC6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine
SMILESC/C=C(\C=C/CC)Oc1cc(N[C@H]2CNC[C@@H]2F)nc(-c2cnc3cc(OC)c(C4CC4)nn23)c1
InChIInChI=1S/C26H31FN6O2/c1-4-6-7-17(5-2)35-18-10-20(30-24(11-18)31-21-14-28-13-19(21)27)22-15-29-25-12-23(34-3)26(16-8-9-16)32-33(22)25/h5-7,10-12,15-16,19,21,28H,4,8-9,13-14H2,1-3H3,(H,30,31)/b7-6-,17-5+/t19-,21-/m0/s1
InChIKeyKKDJZYKYTZIOGS-BCEZNGQMSA-N
MW478.57 g/mol
LogP4.65
Rot. Bonds9

About 6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine

6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine (PubChem CID 170631257) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine.

Molecular Properties

Compound Name6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine
PubChem CID170631257
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine
SMILESC/C=C(\C=C/CC)Oc1cc(N[C@H]2CNC[C@@H]2F)nc(-c2cnc3cc(OC)c(C4CC4)nn23)c1
InChIInChI=1S/C26H31FN6O2/c1-4-6-7-17(5-2)35-18-10-20(30-24(11-18)31-21-14-28-13-19(21)27)22-15-29-25-12-23(34-3)26(16-8-9-16)32-33(22)25/h5-7,10-12,15-16,19,21,28H,4,8-9,13-14H2,1-3H3,(H,30,31)/b7-6-,17-5+/t19-,21-/m0/s1
InChIKeyKKDJZYKYTZIOGS-BCEZNGQMSA-N
XLogP4.65
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine?
The IUPAC name of 6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine (CID 170631257) is 6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine.
What is the SMILES notation for 6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine?
The canonical SMILES for 6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine is C/C=C(\C=C/CC)Oc1cc(N[C@H]2CNC[C@@H]2F)nc(-c2cnc3cc(OC)c(C4CC4)nn23)c1.
What is the InChIKey of 6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine?
The InChIKey is KKDJZYKYTZIOGS-BCEZNGQMSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-4-6-7-17(5-2)35-18-10-20(30-24(11-18)31-21-14-28-13-19(21)27)22-15-29-25-12-23(34-3)26(16-8-9-16)32-33(22)25/h5-7,10-12,15-16,19,21,28H,4,8-9,13-14H2,1-3H3,(H,30,31)/b7-6-,17-5+/t19-,21-/m0/s1.
What are the key properties of 6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine?
6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine has a molecular weight of 478.57 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-cyclopropyl-7-methoxyimidazo[1,2-b]pyridazin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxypyridin-2-amine is sourced from PubChem (CID 170631257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).