N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid

C22H27F3N6O6S2 — CID 170309075

IUPACN-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc3n(C3CCNCC3)c2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N6O4S2.C2HF3O2/c1-20(5-6-20)23-32(29,30)16-9-15-17(27)25(12-13-10-22-24(2)11-13)19(28)26(18(15)31-16)14-3-7-21-8-4-14;3-2(4,5)1(6)7/h9-11,14,21,23H,3-8,12H2,1-2H3;(H,6,7)
InChIKeyDWVDPGZLZMXTHU-UHFFFAOYSA-N
MW592.62 g/mol
LogP1.40
Rot. Bonds6

About N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid

N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 170309075) has the molecular formula C22H27F3N6O6S2 and a molecular weight of 592.62 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID170309075
Molecular FormulaC22H27F3N6O6S2
Molecular Weight592.62 g/mol
Exact Mass592.14
IUPAC NameN-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc3n(C3CCNCC3)c2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N6O4S2.C2HF3O2/c1-20(5-6-20)23-32(29,30)16-9-15-17(27)25(12-13-10-22-24(2)11-13)19(28)26(18(15)31-16)14-3-7-21-8-4-14;3-2(4,5)1(6)7/h9-11,14,21,23H,3-8,12H2,1-2H3;(H,6,7)
InChIKeyDWVDPGZLZMXTHU-UHFFFAOYSA-N
XLogP1.40
TPSA157.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(1-propanoylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135816
1-[1-(3-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135971
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135931
1-but-2-ynyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135910
1-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135805
1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135915
1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135804
tert-butyl N-[1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate
CID 164549977
1-[1-[4-(methylamino)but-1-en-2-yl]piperidin-4-yl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 170347013
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135800
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-morpholin-4-ylethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398400

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid (CID 170309075) is N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid is Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc3n(C3CCNCC3)c2=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is DWVDPGZLZMXTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S2.C2HF3O2/c1-20(5-6-20)23-32(29,30)16-9-15-17(27)25(12-13-10-22-24(2)11-13)19(28)26(18(15)31-16)14-3-7-21-8-4-14;3-2(4,5)1(6)7/h9-11,14,21,23H,3-8,12H2,1-2H3;(H,6,7).
What are the key properties of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid?
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.62 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170309075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).