1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one

C25H29N7O4 — CID 157072908

About 1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one

1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one (PubChem CID 157072908) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one.

Molecular Properties

• Compound Name: 1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one
• PubChem CID: 157072908
• Molecular Formula: C25H29N7O4
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.23
• IUPAC Name: 1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one
• SMILES: CC(=O)CNc1ccc(-c2cnn3c(N)c(C(C)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)CO)nc23)cn1
• InChI: InChI=1S/C25H29N7O4/c1-13(34)9-27-20-6-3-15(10-28-20)19-11-29-32-24(26)22(14(2)35)23(30-25(19)32)16-7-17-4-5-18(8-16)31(17)21(36)12-33/h3,6,10-11,16-18,33H,4-5,7-9,12,26H2,1-2H3,(H,27,28)/t16?,17-,18+
• InChIKey: ACQHXZIENASWIE-AYHJJNSGSA-N
• XLogP: 1.81
• TPSA: 155.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one?

The IUPAC name of 1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one (CID 157072908) is 1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one.

What is the SMILES notation for 1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one?

The canonical SMILES for 1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one is CC(=O)CNc1ccc(-c2cnn3c(N)c(C(C)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)CO)nc23)cn1.

What is the InChIKey of 1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one?

The InChIKey is ACQHXZIENASWIE-AYHJJNSGSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-13(34)9-27-20-6-3-15(10-28-20)19-11-29-32-24(26)22(14(2)35)23(30-25(19)32)16-7-17-4-5-18(8-16)31(17)21(36)12-33/h3,6,10-11,16-18,33H,4-5,7-9,12,26H2,1-2H3,(H,27,28)/t16?,17-,18+.

What are the key properties of 1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one?

1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one has a molecular weight of 491.55 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[6-acetyl-7-amino-5-[(1S,5R)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]amino]propan-2-one is sourced from PubChem (CID 157072908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).