2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one

C20H24FN5O3S2 — CID 169025886

IUPAC2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
SMILES[2H]C([2H])([2H])N1C(=O)c2c(sc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3F)c2C)C12CC2
InChIInChI=1S/C20H24FN5O3S2/c1-11-14-17(20(6-7-20)25(2)18(14)27)30-16(11)15-13(21)10-22-19(24-15)23-12-4-8-26(9-5-12)31(3,28)29/h10,12H,4-9H2,1-3H3,(H,22,23,24)/i2D3
InChIKeyVCPYPVBBLCVPCT-BMSJAHLVSA-N
MW468.59 g/mol
LogP2.56
Rot. Bonds5

About 2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one

2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 169025886) has the molecular formula C20H24FN5O3S2 and a molecular weight of 468.59 g/mol. Its IUPAC name is 2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

Compound Name2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID169025886
Molecular FormulaC20H24FN5O3S2
Molecular Weight468.59 g/mol
Exact Mass468.15
IUPAC Name2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
SMILES[2H]C([2H])([2H])N1C(=O)c2c(sc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3F)c2C)C12CC2
InChIInChI=1S/C20H24FN5O3S2/c1-11-14-17(20(6-7-20)25(2)18(14)27)30-16(11)15-13(21)10-22-19(24-15)23-12-4-8-26(9-5-12)31(3,28)29/h10,12H,4-9H2,1-3H3,(H,22,23,24)/i2D3
InChIKeyVCPYPVBBLCVPCT-BMSJAHLVSA-N
XLogP2.56
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one with MolForge

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Related Compounds

4-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193069
4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193062
2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one
CID 169025848
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471
4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one
CID 167193514
4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 172787334
(9aR)-2-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-9a-methyl-6,7,8,9-tetrahydrothieno[2,3-a]indolizin-4-one
CID 168857283
4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 172798088
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483365
2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol
CID 167193631
3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 167193437
5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193627

Frequently Asked Questions

What is the IUPAC name of 2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
The IUPAC name of 2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one (CID 169025886) is 2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one.
What is the SMILES notation for 2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
The canonical SMILES for 2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one is [2H]C([2H])([2H])N1C(=O)c2c(sc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3F)c2C)C12CC2.
What is the InChIKey of 2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is VCPYPVBBLCVPCT-BMSJAHLVSA-N. The full InChI is InChI=1S/C20H24FN5O3S2/c1-11-14-17(20(6-7-20)25(2)18(14)27)30-16(11)15-13(21)10-22-19(24-15)23-12-4-8-26(9-5-12)31(3,28)29/h10,12H,4-9H2,1-3H3,(H,22,23,24)/i2D3.
What are the key properties of 2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 468.59 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 169025886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).