5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile

C62H58N20O4S3 — CID 143656222

About 5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile

5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile (PubChem CID 143656222) has the molecular formula C62H58N20O4S3 and a molecular weight of 1243.48 g/mol. Its IUPAC name is 5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile
• PubChem CID: 143656222
• Molecular Formula: C62H58N20O4S3
• Molecular Weight: 1243.48 g/mol
• Exact Mass: 1242.41
• IUPAC Name: 5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile
• SMILES: Cc1cc(Nc2cc(C3CCC(c4oc(C#N)cc4-c4cnn5c(Nc6cc(C)ns6)cc(C6CCC(c7oc(C#N)cc7-c7cnn8c(Nc9cc(C)ns9)cc(C9CCCNC9)nc78)NC6)nc45)NC3)nc3c(-c4coc(/C=C\CO)c4)cnn23)sn1
• InChI: InChI=1S/C62H58N20O4S3/c1-32-14-55(87-77-32)74-52-21-50(71-60-44(28-68-80(52)60)38-17-39(84-31-38)7-5-13-83)36-8-10-47(66-26-36)59-43(19-41(24-64)86-59)46-30-70-82-54(76-57-16-34(3)79-89-57)22-51(73-62(46)82)37-9-11-48(67-27-37)58-42(18-40(23-63)85-58)45-29-69-81-53(75-56-15-33(2)78-88-56)20-49(72-61(45)81)35-6-4-12-65-25-35/h5,7,14-22,28-31,35-37,47-48,65-67,74-76,83H,4,6,8-13,25-27H2,1-3H3/b7-5-
• InChIKey: LSDOSVVDMLONQE-ALCCZGGFSA-N
• XLogP: 11.75
• TPSA: 308.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1243.48
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile?

The IUPAC name of 5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile (CID 143656222) is 5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile.

What is the SMILES notation for 5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile?

The canonical SMILES for 5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile is Cc1cc(Nc2cc(C3CCC(c4oc(C#N)cc4-c4cnn5c(Nc6cc(C)ns6)cc(C6CCC(c7oc(C#N)cc7-c7cnn8c(Nc9cc(C)ns9)cc(C9CCCNC9)nc78)NC6)nc45)NC3)nc3c(-c4coc(/C=C\CO)c4)cnn23)sn1.

What is the InChIKey of 5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile?

The InChIKey is LSDOSVVDMLONQE-ALCCZGGFSA-N. The full InChI is InChI=1S/C62H58N20O4S3/c1-32-14-55(87-77-32)74-52-21-50(71-60-44(28-68-80(52)60)38-17-39(84-31-38)7-5-13-83)36-8-10-47(66-26-36)59-43(19-41(24-64)86-59)46-30-70-82-54(76-57-16-34(3)79-89-57)22-51(73-62(46)82)37-9-11-48(67-27-37)58-42(18-40(23-63)85-58)45-29-69-81-53(75-56-15-33(2)78-88-56)20-49(72-61(45)81)35-6-4-12-65-25-35/h5,7,14-22,28-31,35-37,47-48,65-67,74-76,83H,4,6,8-13,25-27H2,1-3H3/b7-5-.

What are the key properties of 5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile?

5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile has a molecular weight of 1243.48 g/mol, XLogP of 11.75, 16 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[5-cyano-2-[5-[3-[5-[(Z)-3-hydroxyprop-1-enyl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]furan-3-yl]-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]-4-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]furan-2-carbonitrile is sourced from PubChem (CID 143656222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).