(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

C21H26FN5O3S2 — CID 168857283

IUPAC(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
SMILESC[C@]12CCCCN1C(=O)c1cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3F)sc12
InChIInChI=1S/C21H26FN5O3S2/c1-21-7-3-4-8-27(21)19(28)14-11-16(31-18(14)21)17-15(22)12-23-20(25-17)24-13-5-9-26(10-6-13)32(2,29)30/h11-13H,3-10H2,1-2H3,(H,23,24,25)/t21-/m1/s1
InChIKeyLEQNPWJAWKFYJG-OAQYLSRUSA-N
MW479.60 g/mol
LogP3.04
Rot. Bonds4

About (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

(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 (PubChem CID 168857283) has the molecular formula C21H26FN5O3S2 and a molecular weight of 479.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168857283
Molecular FormulaC21H26FN5O3S2
Molecular Weight479.60 g/mol
Exact Mass479.15
IUPAC Name(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
SMILESC[C@]12CCCCN1C(=O)c1cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3F)sc12
InChIInChI=1S/C21H26FN5O3S2/c1-21-7-3-4-8-27(21)19(28)14-11-16(31-18(14)21)17-15(22)12-23-20(25-17)24-13-5-9-26(10-6-13)32(2,29)30/h11-13H,3-10H2,1-2H3,(H,23,24,25)/t21-/m1/s1
InChIKeyLEQNPWJAWKFYJG-OAQYLSRUSA-N
XLogP3.04
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 169025801
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471
5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 169025873
7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one
CID 168857276
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
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
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483365
4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617204
5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
CID 169183655
4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 172787334
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one
CID 171483362

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCCCN1C(=O)c1cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3F)sc12.
What is the InChIKey of (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?
The InChIKey is LEQNPWJAWKFYJG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26FN5O3S2/c1-21-7-3-4-8-27(21)19(28)14-11-16(31-18(14)21)17-15(22)12-23-20(25-17)24-13-5-9-26(10-6-13)32(2,29)30/h11-13H,3-10H2,1-2H3,(H,23,24,25)/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.60 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168857283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).