6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

C26H29F2N7O3S — CID 135259225

IUPAC6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESCc1cc(Nc2ncnc3sc(C(=O)N4CC[C@@H](N(C)C)C4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C26H29F2N7O3S/c1-14-10-17(23(37)35-19(14)21(36)32-26(35)7-5-25(27,28)6-8-26)31-20-16-11-18(39-22(16)30-13-29-20)24(38)34-9-4-15(12-34)33(2)3/h10-11,13,15H,4-9,12H2,1-3H3,(H,32,36)(H,29,30,31)/t15-/m1/s1
InChIKeyKIGACDQJOWVRAD-OAHLLOKOSA-N
MW557.63 g/mol
LogP3.29
Rot. Bonds4

About 6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (PubChem CID 135259225) has the molecular formula C26H29F2N7O3S and a molecular weight of 557.63 g/mol. Its IUPAC name is 6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

Molecular Properties

Compound Name6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
PubChem CID135259225
Molecular FormulaC26H29F2N7O3S
Molecular Weight557.63 g/mol
Exact Mass557.20
IUPAC Name6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESCc1cc(Nc2ncnc3sc(C(=O)N4CC[C@@H](N(C)C)C4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C26H29F2N7O3S/c1-14-10-17(23(37)35-19(14)21(36)32-26(35)7-5-25(27,28)6-8-26)31-20-16-11-18(39-22(16)30-13-29-20)24(38)34-9-4-15(12-34)33(2)3/h10-11,13,15H,4-9,12H2,1-3H3,(H,32,36)(H,29,30,31)/t15-/m1/s1
InChIKeyKIGACDQJOWVRAD-OAHLLOKOSA-N
XLogP3.29
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The IUPAC name of 6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (CID 135259225) is 6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.
What is the SMILES notation for 6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The canonical SMILES for 6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is Cc1cc(Nc2ncnc3sc(C(=O)N4CC[C@@H](N(C)C)C4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1.
What is the InChIKey of 6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The InChIKey is KIGACDQJOWVRAD-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H29F2N7O3S/c1-14-10-17(23(37)35-19(14)21(36)32-26(35)7-5-25(27,28)6-8-26)31-20-16-11-18(39-22(16)30-13-29-20)24(38)34-9-4-15(12-34)33(2)3/h10-11,13,15H,4-9,12H2,1-3H3,(H,32,36)(H,29,30,31)/t15-/m1/s1.
What are the key properties of 6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione has a molecular weight of 557.63 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is sourced from PubChem (CID 135259225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).