2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one

C27H29F3N6O4S — CID 166785597

IUPAC2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one
SMILESCOc1nc(N(C)C2CC(NCc3ccc(-c4nn(C(F)F)c(=O)cc4OC)cc3)CC2O)c2cc(CF)sc2n1
InChIInChI=1S/C27H29F3N6O4S/c1-35(24-18-10-17(12-28)41-25(18)33-27(32-24)40-3)19-8-16(9-20(19)37)31-13-14-4-6-15(7-5-14)23-21(39-2)11-22(38)36(34-23)26(29)30/h4-7,10-11,16,19-20,26,31,37H,8-9,12-13H2,1-3H3
InChIKeyOOVNIJAINSDDIL-UHFFFAOYSA-N
MW590.63 g/mol
LogP3.91
Rot. Bonds10

About 2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one

2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one (PubChem CID 166785597) has the molecular formula C27H29F3N6O4S and a molecular weight of 590.63 g/mol. Its IUPAC name is 2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one
PubChem CID166785597
Molecular FormulaC27H29F3N6O4S
Molecular Weight590.63 g/mol
Exact Mass590.19
IUPAC Name2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one
SMILESCOc1nc(N(C)C2CC(NCc3ccc(-c4nn(C(F)F)c(=O)cc4OC)cc3)CC2O)c2cc(CF)sc2n1
InChIInChI=1S/C27H29F3N6O4S/c1-35(24-18-10-17(12-28)41-25(18)33-27(32-24)40-3)19-8-16(9-20(19)37)31-13-14-4-6-15(7-5-14)23-21(39-2)11-22(38)36(34-23)26(29)30/h4-7,10-11,16,19-20,26,31,37H,8-9,12-13H2,1-3H3
InChIKeyOOVNIJAINSDDIL-UHFFFAOYSA-N
XLogP3.91
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one?
The IUPAC name of 2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one (CID 166785597) is 2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one.
What is the SMILES notation for 2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one?
The canonical SMILES for 2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one is COc1nc(N(C)C2CC(NCc3ccc(-c4nn(C(F)F)c(=O)cc4OC)cc3)CC2O)c2cc(CF)sc2n1.
What is the InChIKey of 2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one?
The InChIKey is OOVNIJAINSDDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4S/c1-35(24-18-10-17(12-28)41-25(18)33-27(32-24)40-3)19-8-16(9-20(19)37)31-13-14-4-6-15(7-5-14)23-21(39-2)11-22(38)36(34-23)26(29)30/h4-7,10-11,16,19-20,26,31,37H,8-9,12-13H2,1-3H3.
What are the key properties of 2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one?
2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one has a molecular weight of 590.63 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one is sourced from PubChem (CID 166785597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).