N-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide

C21H20F2N8O2 — CID 170731175

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
SMILESCOc1cnc(NC(C)=O)cc1Nc1cc(-c2ccc3nc(C)cn3n2)nc(C(C)(F)F)n1
InChIInChI=1S/C21H20F2N8O2/c1-11-10-31-19(25-11)6-5-13(30-31)14-7-18(29-20(28-14)21(3,22)23)27-15-8-17(26-12(2)32)24-9-16(15)33-4/h5-10H,1-4H3,(H2,24,26,27,28,29,32)
InChIKeyNCIWTDRAMOITBX-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.71
Rot. Bonds6

About N-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide (PubChem CID 170731175) has the molecular formula C21H20F2N8O2 and a molecular weight of 454.44 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
PubChem CID170731175
Molecular FormulaC21H20F2N8O2
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
SMILESCOc1cnc(NC(C)=O)cc1Nc1cc(-c2ccc3nc(C)cn3n2)nc(C(C)(F)F)n1
InChIInChI=1S/C21H20F2N8O2/c1-11-10-31-19(25-11)6-5-13(30-31)14-7-18(29-20(28-14)21(3,22)23)27-15-8-17(26-12(2)32)24-9-16(15)33-4/h5-10H,1-4H3,(H2,24,26,27,28,29,32)
InChIKeyNCIWTDRAMOITBX-UHFFFAOYSA-N
XLogP3.71
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide (CID 170731175) is N-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide is COc1cnc(NC(C)=O)cc1Nc1cc(-c2ccc3nc(C)cn3n2)nc(C(C)(F)F)n1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The InChIKey is NCIWTDRAMOITBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N8O2/c1-11-10-31-19(25-11)6-5-13(30-31)14-7-18(29-20(28-14)21(3,22)23)27-15-8-17(26-12(2)32)24-9-16(15)33-4/h5-10H,1-4H3,(H2,24,26,27,28,29,32).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide has a molecular weight of 454.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide is sourced from PubChem (CID 170731175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).