tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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

C80H78N28O5S4 — CID 157212206

About tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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

tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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 (PubChem CID 157212206) has the molecular formula C80H78N28O5S4 and a molecular weight of 1639.96 g/mol. Its IUPAC name is tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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.

Molecular Properties

• Compound Name: tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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
• PubChem CID: 157212206
• Molecular Formula: C80H78N28O5S4
• Molecular Weight: 1639.96 g/mol
• Exact Mass: 1638.56
• IUPAC Name: tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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
• SMILES: Cc1cc(Nc2cc(C3CCCNC3)nc3c(-c4coc(C=NO)c4)cnn23)sn1.[C-]#[N+]c1cc(-c2cnn3c(Nc4cc(C)ns4)cc(C4CCCNC4)nc23)co1.[C-]#[N+]c1cc(-c2cnn3c(Nc4cc(C)ns4)cc(C4CCCNC4)nc23)co1.[C-]#[N+]c1cc(-c2cnn3c(Nc4cc(C)ns4)cc(C4CCCNC4)nc23)co1
• InChI: InChI=1S/C20H21N7O2S.3C20H19N7OS/c1-12-5-19(30-26-12)25-18-7-17(13-3-2-4-21-8-13)24-20-16(10-22-27(18)20)14-6-15(9-23-28)29-11-14;3*1-12-6-19(29-26-12)25-17-8-16(13-4-3-5-22-9-13)24-20-15(10-23-27(17)20)14-7-18(21-2)28-11-14/h5-7,9-11,13,21,25,28H,2-4,8H2,1H3;3*6-8,10-11,13,22,25H,3-5,9H2,1H3
• InChIKey: ASAATMPUMBLWIC-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 366.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 17
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1639.96
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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?

The IUPAC name of tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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 (CID 157212206) is tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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.

What is the SMILES notation for tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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?

The canonical SMILES for tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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 is Cc1cc(Nc2cc(C3CCCNC3)nc3c(-c4coc(C=NO)c4)cnn23)sn1.[C-]#[N+]c1cc(-c2cnn3c(Nc4cc(C)ns4)cc(C4CCCNC4)nc23)co1.[C-]#[N+]c1cc(-c2cnn3c(Nc4cc(C)ns4)cc(C4CCCNC4)nc23)co1.[C-]#[N+]c1cc(-c2cnn3c(Nc4cc(C)ns4)cc(C4CCCNC4)nc23)co1.

What is the InChIKey of tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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?

The InChIKey is ASAATMPUMBLWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S.3C20H19N7OS/c1-12-5-19(30-26-12)25-18-7-17(13-3-2-4-21-8-13)24-20-16(10-22-27(18)20)14-6-15(9-23-28)29-11-14;3*1-12-6-19(29-26-12)25-17-8-16(13-4-3-5-22-9-13)24-20-15(10-23-27(17)20)14-7-18(21-2)28-11-14/h5-7,9-11,13,21,25,28H,2-4,8H2,1H3;3*6-8,10-11,13,22,25H,3-5,9H2,1H3.

What are the key properties of tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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?

tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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 has a molecular weight of 1639.96 g/mol, XLogP of 17.32, 17 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tris(N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-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 is sourced from PubChem (CID 157212206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).