2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C22H25ClFN9O — CID 155012415

About 2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155012415) has the molecular formula C22H25ClFN9O and a molecular weight of 485.96 g/mol. Its IUPAC name is 2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 155012415
• Molecular Formula: C22H25ClFN9O
• Molecular Weight: 485.96 g/mol
• Exact Mass: 485.19
• IUPAC Name: 2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: CC1(N(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)c2ncc3c(C#N)c[nH]c3n2)CC1
• InChI: InChI=1S/C22H25ClFN9O/c1-22(3-4-22)33(21-27-8-15-13(6-25)7-26-20(15)29-21)30-17-9-28-32(19(17)23)18-2-5-31(10-16(18)24)14-11-34-12-14/h7-9,14,16,18,30H,2-5,10-12H2,1H3,(H,26,27,29)/t16-,18-/m0/s1
• InChIKey: BOGGSHOJHZPWBU-WMZOPIPTSA-N
• XLogP: 3.05
• TPSA: 110.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.96
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155012415) is 2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CC1(N(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)c2ncc3c(C#N)c[nH]c3n2)CC1.

What is the InChIKey of 2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is BOGGSHOJHZPWBU-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H25ClFN9O/c1-22(3-4-22)33(21-27-8-15-13(6-25)7-26-20(15)29-21)30-17-9-28-32(19(17)23)18-2-5-31(10-16(18)24)14-11-34-12-14/h7-9,14,16,18,30H,2-5,10-12H2,1H3,(H,26,27,29)/t16-,18-/m0/s1.

What are the key properties of 2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 485.96 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]amino]-(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155012415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).