3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C45H53N11O2S2 — CID 143656237

IUPAC3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(C)/C=C(/Nc1cc(C2CCCNC2)nc2c(-c3coc(/C(C)=N/CS/C(=C\C(=C)C)Nc4cc(C5CCCNC5)nc5c(-c6coc(C)c6)cnn45)c3)cnn12)SC
InChIInChI=1S/C45H53N11O2S2/c1-27(2)14-42(59-7)53-40-18-37(31-10-8-12-46-20-31)52-45-36(23-50-55(40)45)34-17-39(58-25-34)30(6)48-26-60-43(15-28(3)4)54-41-19-38(32-11-9-13-47-21-32)51-44-35(22-49-56(41)44)33-16-29(5)57-24-33/h14-19,22-25,31-32,46-47,53-54H,1,3,8-13,20-21,26H2,2,4-7H3/b42-14-,43-15-,48-30+
InChIKeyWLSLIKWQIQAJMA-SYHCNDJQSA-N
MW844.13 g/mol
LogP9.76
Rot. Bonds15

About 3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143656237) has the molecular formula C45H53N11O2S2 and a molecular weight of 844.13 g/mol. Its IUPAC name is 3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID143656237
Molecular FormulaC45H53N11O2S2
Molecular Weight844.13 g/mol
Exact Mass843.38
IUPAC Name3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(C)/C=C(/Nc1cc(C2CCCNC2)nc2c(-c3coc(/C(C)=N/CS/C(=C\C(=C)C)Nc4cc(C5CCCNC5)nc5c(-c6coc(C)c6)cnn45)c3)cnn12)SC
InChIInChI=1S/C45H53N11O2S2/c1-27(2)14-42(59-7)53-40-18-37(31-10-8-12-46-20-31)52-45-36(23-50-55(40)45)34-17-39(58-25-34)30(6)48-26-60-43(15-28(3)4)54-41-19-38(32-11-9-13-47-21-32)51-44-35(22-49-56(41)44)33-16-29(5)57-24-33/h14-19,22-25,31-32,46-47,53-54H,1,3,8-13,20-21,26H2,2,4-7H3/b42-14-,43-15-,48-30+
InChIKeyWLSLIKWQIQAJMA-SYHCNDJQSA-N
XLogP9.76
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.13
LogP ≤ 59.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine
CID 143803577
N-benzyl-5-piperidin-3-yl-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71011382
3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24822346
5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 53326009
7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
CID 160529095
3-bromo-5-piperidin-3-yl-N-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
CID 143439224
4-[7-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile;(NZ)-N-[[4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-yl]methylidene]hydroxylamine;4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile;piperidine
CID 143656229
N-[3-(furan-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine;3-methyl-N-[3-(1-methylpyrazol-4-yl)-5-pyrrolidin-3-ylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine;N-[[4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-yl]methylidene]hydroxylamine;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile
CID 160515168
5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 160637867
7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 118131964
3-bromo-7-chloro-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
CID 89363808
N-[1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethylidene]hydroxylamine
CID 91016821

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 143656237) is 3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is C=C(C)/C=C(/Nc1cc(C2CCCNC2)nc2c(-c3coc(/C(C)=N/CS/C(=C\C(=C)C)Nc4cc(C5CCCNC5)nc5c(-c6coc(C)c6)cnn45)c3)cnn12)SC.
What is the InChIKey of 3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WLSLIKWQIQAJMA-SYHCNDJQSA-N. The full InChI is InChI=1S/C45H53N11O2S2/c1-27(2)14-42(59-7)53-40-18-37(31-10-8-12-46-20-31)52-45-36(23-50-55(40)45)34-17-39(58-25-34)30(6)48-26-60-43(15-28(3)4)54-41-19-38(32-11-9-13-47-21-32)51-44-35(22-49-56(41)44)33-16-29(5)57-24-33/h14-19,22-25,31-32,46-47,53-54H,1,3,8-13,20-21,26H2,2,4-7H3/b42-14-,43-15-,48-30+.
What are the key properties of 3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 844.13 g/mol, XLogP of 9.76, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-C-methyl-N-[[(1Z)-3-methyl-1-[[3-(5-methylfuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]buta-1,3-dienyl]sulfanylmethyl]carbonimidoyl]furan-3-yl]-N-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143656237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).