(1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C17H21N7O — CID 68778354

About (1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 68778354) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 68778354
• Molecular Formula: C17H21N7O
• Molecular Weight: 339.40 g/mol
• Exact Mass: 339.18
• IUPAC Name: (1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: Cc1cnc(Nc2cnn(C)c2)nc1N[C@@H]1[C@H](C(N)=O)[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C17H21N7O/c1-9-6-19-17(21-12-7-20-24(2)8-12)23-16(9)22-14-11-4-3-10(5-11)13(14)15(18)25/h3-4,6-8,10-11,13-14H,5H2,1-2H3,(H2,18,25)(H2,19,21,22,23)/t10-,11+,13+,14-/m0/s1
• InChIKey: FXKGUMKUGJEBFI-UNJBNNCHSA-N
• XLogP: 1.35
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.40
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 68778354) is (1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1cnc(Nc2cnn(C)c2)nc1N[C@@H]1[C@H](C(N)=O)[C@H]2C=C[C@@H]1C2.

What is the InChIKey of (1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is FXKGUMKUGJEBFI-UNJBNNCHSA-N. The full InChI is InChI=1S/C17H21N7O/c1-9-6-19-17(21-12-7-20-24(2)8-12)23-16(9)22-14-11-4-3-10(5-11)13(14)15(18)25/h3-4,6-8,10-11,13-14H,5H2,1-2H3,(H2,18,25)(H2,19,21,22,23)/t10-,11+,13+,14-/m0/s1.

What are the key properties of (1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 68778354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).