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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile

C101H98N36O5S5 — CID 159308776

IUPACtris(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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile
SMILESCc1cc(Nc2cc(C3CCCNC3)nc3c(-c4ccc(C#N)nc4)cnn23)sn1.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
InChIInChI=1S/C21H20N8S.C20H21N7O2S.3C20H19N7OS/c1-13-7-20(30-28-13)27-19-8-18(15-3-2-6-23-10-15)26-21-17(12-25-29(19)21)14-4-5-16(9-22)24-11-14;1-12-5-19(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/h4-5,7-8,11-12,15,23,27H,2-3,6,10H2,1H3;5-7,9-11,13,21,25,28H,2-4,8H2,1H3;3*6-8,10-11,13,22,25H,3-5,9H2,1H3
InChIKeyLCGNBHBXPWQDMM-UHFFFAOYSA-N
MW2056.48 g/mol
LogP20.96
Rot. Bonds21

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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile

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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile (PubChem CID 159308776) has the molecular formula C101H98N36O5S5 and a molecular weight of 2056.48 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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Nametris(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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile
PubChem CID159308776
Molecular FormulaC101H98N36O5S5
Molecular Weight2056.48 g/mol
Exact Mass2054.71
IUPAC Nametris(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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile
SMILESCc1cc(Nc2cc(C3CCCNC3)nc3c(-c4ccc(C#N)nc4)cnn23)sn1.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
InChIInChI=1S/C21H20N8S.C20H21N7O2S.3C20H19N7OS/c1-13-7-20(30-28-13)27-19-8-18(15-3-2-6-23-10-15)26-21-17(12-25-29(19)21)14-4-5-16(9-22)24-11-14;1-12-5-19(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/h4-5,7-8,11-12,15,23,27H,2-3,6,10H2,1H3;5-7,9-11,13,21,25,28H,2-4,8H2,1H3;3*6-8,10-11,13,22,25H,3-5,9H2,1H3
InChIKeyLCGNBHBXPWQDMM-UHFFFAOYSA-N
XLogP20.96
TPSA470.61 Ų
H-Bond Donors11
H-Bond Acceptors43
Rotatable Bonds21
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002056.48
LogP ≤ 520.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1043

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'}

Analyze 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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile with MolForge

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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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile?
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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile (CID 159308776) 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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile.
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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile?
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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile is Cc1cc(Nc2cc(C3CCCNC3)nc3c(-c4ccc(C#N)nc4)cnn23)sn1.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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile?
The InChIKey is LCGNBHBXPWQDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8S.C20H21N7O2S.3C20H19N7OS/c1-13-7-20(30-28-13)27-19-8-18(15-3-2-6-23-10-15)26-21-17(12-25-29(19)21)14-4-5-16(9-22)24-11-14;1-12-5-19(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/h4-5,7-8,11-12,15,23,27H,2-3,6,10H2,1H3;5-7,9-11,13,21,25,28H,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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile?
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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile has a molecular weight of 2056.48 g/mol, XLogP of 20.96, 21 rotatable bonds, 11 hydrogen bond donors, and 43 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;5-[7-[(3-methyl-1,2-thiazol-5-yl)amino]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 159308776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).