methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate

C31H35F2N7O4 — CID 123323708

About methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate

methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (PubChem CID 123323708) has the molecular formula C31H35F2N7O4 and a molecular weight of 607.66 g/mol. Its IUPAC name is methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
• PubChem CID: 123323708
• Molecular Formula: C31H35F2N7O4
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.27
• IUPAC Name: methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
• SMILES: COC(=O)NC1C(C)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)CC1N
• InChI: InChI=1S/C31H35F2N7O4/c1-17-11-18(12-25(34)29(17)38-31(41)42-2)22-5-8-35-16-27(22)37-30-36-15-19-3-4-26(39-40(19)30)28-23(32)13-21(14-24(28)33)44-20-6-9-43-10-7-20/h3-5,8,13-18,20,25,29H,6-7,9-12,34H2,1-2H3,(H,36,37)(H,38,41)
• InChIKey: NSWISZRPRODRGF-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 137.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?

The IUPAC name of methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (CID 123323708) is methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate.

What is the SMILES notation for methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?

The canonical SMILES for methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is COC(=O)NC1C(C)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)CC1N.

What is the InChIKey of methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?

The InChIKey is NSWISZRPRODRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O4/c1-17-11-18(12-25(34)29(17)38-31(41)42-2)22-5-8-35-16-27(22)37-30-36-15-19-3-4-26(39-40(19)30)28-23(32)13-21(14-24(28)33)44-20-6-9-43-10-7-20/h3-5,8,13-18,20,25,29H,6-7,9-12,34H2,1-2H3,(H,36,37)(H,38,41).

What are the key properties of methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?

methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate has a molecular weight of 607.66 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is sourced from PubChem (CID 123323708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).