N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C28H30ClN7O3 — CID 59624640

IUPACN-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2cc(NC3CCOCC3)nn3c(C(=O)Nc4ccnc(Cl)c4)cnc23)C2CC2)cc1
InChIInChI=1S/C28H30ClN7O3/c1-38-22-6-2-18(3-7-22)17-35(21-4-5-21)23-15-26(32-19-9-12-39-13-10-19)34-36-24(16-31-27(23)36)28(37)33-20-8-11-30-25(29)14-20/h2-3,6-8,11,14-16,19,21H,4-5,9-10,12-13,17H2,1H3,(H,32,34)(H,30,33,37)
InChIKeyMHDPAQLSJMONSC-UHFFFAOYSA-N
MW548.05 g/mol
LogP4.80
Rot. Bonds9

About N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide

N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624640) has the molecular formula C28H30ClN7O3 and a molecular weight of 548.05 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID59624640
Molecular FormulaC28H30ClN7O3
Molecular Weight548.05 g/mol
Exact Mass547.21
IUPAC NameN-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2cc(NC3CCOCC3)nn3c(C(=O)Nc4ccnc(Cl)c4)cnc23)C2CC2)cc1
InChIInChI=1S/C28H30ClN7O3/c1-38-22-6-2-18(3-7-22)17-35(21-4-5-21)23-15-26(32-19-9-12-39-13-10-19)34-36-24(16-31-27(23)36)28(37)33-20-8-11-30-25(29)14-20/h2-3,6-8,11,14-16,19,21H,4-5,9-10,12-13,17H2,1H3,(H,32,34)(H,30,33,37)
InChIKeyMHDPAQLSJMONSC-UHFFFAOYSA-N
XLogP4.80
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.05
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624640) is N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(c2cc(NC3CCOCC3)nn3c(C(=O)Nc4ccnc(Cl)c4)cnc23)C2CC2)cc1.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is MHDPAQLSJMONSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O3/c1-38-22-6-2-18(3-7-22)17-35(21-4-5-21)23-15-26(32-19-9-12-39-13-10-19)34-36-24(16-31-27(23)36)28(37)33-20-8-11-30-25(29)14-20/h2-3,6-8,11,14-16,19,21H,4-5,9-10,12-13,17H2,1H3,(H,32,34)(H,30,33,37).
What are the key properties of N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 548.05 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).