1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea

C45H57N9O7S2 — CID 146611153

About 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea

1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea (PubChem CID 146611153) has the molecular formula C45H57N9O7S2 and a molecular weight of 900.14 g/mol. Its IUPAC name is 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea
• PubChem CID: 146611153
• Molecular Formula: C45H57N9O7S2
• Molecular Weight: 900.14 g/mol
• Exact Mass: 899.38
• IUPAC Name: 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea
• SMILES: Cc1oc(S(N)(=O)=NC(=O)Nc2c(C(C)C)cncc2C(C)CC2Cc3cc4c(c(NC(=O)N=S(N)(=O)c5cc(C(C)(C)O)n(-c6ccccc6)n5)c3C2)CCC4)cc1C(C)(C)O
• InChI: InChI=1S/C45H57N9O7S2/c1-25(2)34-23-48-24-35(41(34)50-43(56)53-63(47,60)39-21-36(27(4)61-39)44(5,6)57)26(3)17-28-18-30-20-29-13-12-16-32(29)40(33(30)19-28)49-42(55)52-62(46,59)38-22-37(45(7,8)58)54(51-38)31-14-10-9-11-15-31/h9-11,14-15,20-26,28,57-58H,12-13,16-19H2,1-8H3,(H3,46,49,52,55,59)(H3,47,48,50,53,56,60)
• InChIKey: BIQJZQNXPFSGLZ-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 253.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.14
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea?

The IUPAC name of 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea (CID 146611153) is 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea.

What is the SMILES notation for 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea?

The canonical SMILES for 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea is Cc1oc(S(N)(=O)=NC(=O)Nc2c(C(C)C)cncc2C(C)CC2Cc3cc4c(c(NC(=O)N=S(N)(=O)c5cc(C(C)(C)O)n(-c6ccccc6)n5)c3C2)CCC4)cc1C(C)(C)O.

What is the InChIKey of 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea?

The InChIKey is BIQJZQNXPFSGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N9O7S2/c1-25(2)34-23-48-24-35(41(34)50-43(56)53-63(47,60)39-21-36(27(4)61-39)44(5,6)57)26(3)17-28-18-30-20-29-13-12-16-32(29)40(33(30)19-28)49-42(55)52-62(46,59)38-22-37(45(7,8)58)54(51-38)31-14-10-9-11-15-31/h9-11,14-15,20-26,28,57-58H,12-13,16-19H2,1-8H3,(H3,46,49,52,55,59)(H3,47,48,50,53,56,60).

What are the key properties of 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea?

1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea has a molecular weight of 900.14 g/mol, XLogP of 8.01, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3-[1-[4-[[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]propan-2-yl]-5-propan-2-yl-4-pyridinyl]urea is sourced from PubChem (CID 146611153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).