5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide

C40H52N16O2S3 — CID 143465065

IUPAC5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide
SMILESC=N/C(=C\n1c(-c2cnn(C)c2)cnc1CNc1cc(C)c(S(=O)N(C)C)s1)CCN.CCNC(=O)c1sc(Nc2nc(CCN)cn3c(-c4cnn(C)c4)cnc23)cc1C
InChIInChI=1S/C20H28N8OS2.C20H24N8OS/c1-14-8-19(30-20(14)31(29)26(3)4)24-11-18-23-10-17(15-9-25-27(5)12-15)28(18)13-16(22-2)6-7-21;1-4-22-20(29)17-12(2)7-16(30-17)26-18-19-23-9-15(13-8-24-27(3)10-13)28(19)11-14(25-18)5-6-21/h8-10,12-13,24H,2,6-7,11,21H2,1,3-5H3;7-11H,4-6,21H2,1-3H3,(H,22,29)(H,25,26)/b16-13-;
InChIKeyPBSBDGWIFFVPNJ-UNVLYCKESA-N
MW885.17 g/mol
LogP5.19
Rot. Bonds17

About 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide

5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide (PubChem CID 143465065) has the molecular formula C40H52N16O2S3 and a molecular weight of 885.17 g/mol. Its IUPAC name is 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide.

Molecular Properties

Compound Name5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide
PubChem CID143465065
Molecular FormulaC40H52N16O2S3
Molecular Weight885.17 g/mol
Exact Mass884.36
IUPAC Name5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide
SMILESC=N/C(=C\n1c(-c2cnn(C)c2)cnc1CNc1cc(C)c(S(=O)N(C)C)s1)CCN.CCNC(=O)c1sc(Nc2nc(CCN)cn3c(-c4cnn(C)c4)cnc23)cc1C
InChIInChI=1S/C20H28N8OS2.C20H24N8OS/c1-14-8-19(30-20(14)31(29)26(3)4)24-11-18-23-10-17(15-9-25-27(5)12-15)28(18)13-16(22-2)6-7-21;1-4-22-20(29)17-12(2)7-16(30-17)26-18-19-23-9-15(13-8-24-27(3)10-13)28(19)11-14(25-18)5-6-21/h8-10,12-13,24H,2,6-7,11,21H2,1,3-5H3;7-11H,4-6,21H2,1-3H3,(H,22,29)(H,25,26)/b16-13-;
InChIKeyPBSBDGWIFFVPNJ-UNVLYCKESA-N
XLogP5.19
TPSA221.52 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.17
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide with MolForge

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Related Compounds

2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 59503744
N-(3-(1H-imidazol-1-yl)propyl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44047899
N-[2-[4-[8-[[3-[[butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-3-fluoropyridine-4-carboxamide
CID 143756173
N-[2-[4-[8-[[3-[[butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-2,3-difluorobenzamide
CID 143756902
US20240360134, Example 60
CID 167444282
US20240360134, Example 48
CID 167444348
N-cyclopentyl-4-[3-(5-methylsulfonylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-1H-pyrazole-5-carboxamide
CID 23537776
N,N-diethyl-5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide
CID 25144865
[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-piperidin-1-ylmethanone
CID 25144866
N-(4-amino-1-phenylpyrazol-3-yl)-5-[[4-methyl-5-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]thiophene-2-carboxamide
CID 57538719
N-(4-amino-1-phenylpyrazol-3-yl)-5-[[5-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]thiophene-2-carboxamide
CID 57538774
N-(4-amino-1-phenylpyrazol-3-yl)-5-[[5-methyl-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]thiophene-2-carboxamide
CID 57538783

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide?
The IUPAC name of 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide (CID 143465065) is 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide.
What is the SMILES notation for 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide?
The canonical SMILES for 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide is C=N/C(=C\n1c(-c2cnn(C)c2)cnc1CNc1cc(C)c(S(=O)N(C)C)s1)CCN.CCNC(=O)c1sc(Nc2nc(CCN)cn3c(-c4cnn(C)c4)cnc23)cc1C.
What is the InChIKey of 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide?
The InChIKey is PBSBDGWIFFVPNJ-UNVLYCKESA-N. The full InChI is InChI=1S/C20H28N8OS2.C20H24N8OS/c1-14-8-19(30-20(14)31(29)26(3)4)24-11-18-23-10-17(15-9-25-27(5)12-15)28(18)13-16(22-2)6-7-21;1-4-22-20(29)17-12(2)7-16(30-17)26-18-19-23-9-15(13-8-24-27(3)10-13)28(19)11-14(25-18)5-6-21/h8-10,12-13,24H,2,6-7,11,21H2,1,3-5H3;7-11H,4-6,21H2,1-3H3,(H,22,29)(H,25,26)/b16-13-;.
What are the key properties of 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide?
5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide has a molecular weight of 885.17 g/mol, XLogP of 5.19, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethyl-3-methylthiophene-2-carboxamide;5-[[1-[(Z)-4-amino-2-(methylideneamino)but-1-enyl]-5-(1-methylpyrazol-4-yl)imidazol-2-yl]methylamino]-N,N,3-trimethylthiophene-2-sulfinamide is sourced from PubChem (CID 143465065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).