6-[[6-(3-aminoazetidine-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

C23H23F2N7O3S — CID 146257731

IUPAC6-[[6-(3-aminoazetidine-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(N)C4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C23H23F2N7O3S/c1-11-6-14(20(34)32-16(11)18(33)30-23(32)4-2-22(24,25)3-5-23)29-17-13-7-15(36-19(13)28-10-27-17)21(35)31-8-12(26)9-31/h6-7,10,12H,2-5,8-9,26H2,1H3,(H,30,33)(H,27,28,29)
InChIKeyBBMYOJWRZROCHN-UHFFFAOYSA-N
MW515.55 g/mol
LogP2.29
Rot. Bonds3

About 6-[[6-(3-aminoazetidine-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-(3-aminoazetidine-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 146257731) has the molecular formula C23H23F2N7O3S and a molecular weight of 515.55 g/mol. Its IUPAC name is 6-[[6-(3-aminoazetidine-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-(3-aminoazetidine-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 CID146257731
Molecular FormulaC23H23F2N7O3S
Molecular Weight515.55 g/mol
Exact Mass515.16
IUPAC Name6-[[6-(3-aminoazetidine-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(N)C4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C23H23F2N7O3S/c1-11-6-14(20(34)32-16(11)18(33)30-23(32)4-2-22(24,25)3-5-23)29-17-13-7-15(36-19(13)28-10-27-17)21(35)31-8-12(26)9-31/h6-7,10,12H,2-5,8-9,26H2,1H3,(H,30,33)(H,27,28,29)
InChIKeyBBMYOJWRZROCHN-UHFFFAOYSA-N
XLogP2.29
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[6-(3-aminoazetidine-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-(3-aminoazetidine-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-(3-aminoazetidine-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 146257731) is 6-[[6-(3-aminoazetidine-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-(3-aminoazetidine-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-(3-aminoazetidine-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(N)C4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1.
What is the InChIKey of 6-[[6-(3-aminoazetidine-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 BBMYOJWRZROCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O3S/c1-11-6-14(20(34)32-16(11)18(33)30-23(32)4-2-22(24,25)3-5-23)29-17-13-7-15(36-19(13)28-10-27-17)21(35)31-8-12(26)9-31/h6-7,10,12H,2-5,8-9,26H2,1H3,(H,30,33)(H,27,28,29).
What are the key properties of 6-[[6-(3-aminoazetidine-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-(3-aminoazetidine-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 515.55 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3-aminoazetidine-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 146257731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).