2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid

C17H18ClN7O3 — CID 68780558

About 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid

2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (PubChem CID 68780558) has the molecular formula C17H18ClN7O3 and a molecular weight of 403.83 g/mol. Its IUPAC name is 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
• PubChem CID: 68780558
• Molecular Formula: C17H18ClN7O3
• Molecular Weight: 403.83 g/mol
• Exact Mass: 403.12
• IUPAC Name: 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
• SMILES: NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(CC(=O)O)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C17H18ClN7O3/c18-11-5-20-17(22-10-4-21-25(6-10)7-12(26)27)24-16(11)23-14-9-2-1-8(3-9)13(14)15(19)28/h1-2,4-6,8-9,13-14H,3,7H2,(H2,19,28)(H,26,27)(H2,20,22,23,24)/t8-,9+,13+,14-/m1/s1
• InChIKey: QYQLAHVYGBJXDH-OBPYKSBLSA-N
• XLogP: 1.24
• TPSA: 148.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.83
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (CID 68780558) is 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(CC(=O)O)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2.

What is the InChIKey of 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?

The InChIKey is QYQLAHVYGBJXDH-OBPYKSBLSA-N. The full InChI is InChI=1S/C17H18ClN7O3/c18-11-5-20-17(22-10-4-21-25(6-10)7-12(26)27)24-16(11)23-14-9-2-1-8(3-9)13(14)15(19)28/h1-2,4-6,8-9,13-14H,3,7H2,(H2,19,28)(H,26,27)(H2,20,22,23,24)/t8-,9+,13+,14-/m1/s1.

What are the key properties of 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?

2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 403.83 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 68780558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).