N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide

C21H27N9O3 — CID 137316448

About N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide

N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide (PubChem CID 137316448) has the molecular formula C21H27N9O3 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide
• PubChem CID: 137316448
• Molecular Formula: C21H27N9O3
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.22
• IUPAC Name: N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide
• SMILES: CCC(=O)NC1CCC(Nc2n/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)CC1
• InChI: InChI=1S/C21H27N9O3/c1-2-16(31)23-12-3-5-13(6-4-12)24-19-27-17-11(9-15-18(32)28-21(33)26-15)10-22-30(17)20(29-19)25-14-7-8-14/h9-10,12-14,32H,2-8H2,1H3,(H,23,31)(H,24,25,29)(H2,26,28,33)/b11-9+
• InChIKey: BVSLVQIECQVDEG-PKNBQFBNSA-N
• XLogP: -0.29
• TPSA: 165.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide?

The IUPAC name of N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide (CID 137316448) is N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide.

What is the SMILES notation for N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide?

The canonical SMILES for N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide is CCC(=O)NC1CCC(Nc2n/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)CC1.

What is the InChIKey of N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide?

The InChIKey is BVSLVQIECQVDEG-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H27N9O3/c1-2-16(31)23-12-3-5-13(6-4-12)24-19-27-17-11(9-15-18(32)28-21(33)26-15)10-22-30(17)20(29-19)25-14-7-8-14/h9-10,12-14,32H,2-8H2,1H3,(H,23,31)(H,24,25,29)(H2,26,28,33)/b11-9+.

What are the key properties of N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide?

N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide has a molecular weight of 453.51 g/mol, XLogP of -0.29, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(8E)-4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]propanamide is sourced from PubChem (CID 137316448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).