2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C20H22FN9O — CID 142615131

About 2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 142615131) has the molecular formula C20H22FN9O and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 142615131
• Molecular Formula: C20H22FN9O
• Molecular Weight: 423.46 g/mol
• Exact Mass: 423.19
• IUPAC Name: 2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: C=CC(=O)N1CC[C@@H](F)[C@@H](Nc2nc(Nc3cnn(CC)c3)nc3[nH]cc(C#N)c23)C1
• InChI: InChI=1S/C20H22FN9O/c1-3-16(31)29-6-5-14(21)15(11-29)26-19-17-12(7-22)8-23-18(17)27-20(28-19)25-13-9-24-30(4-2)10-13/h3,8-10,14-15H,1,4-6,11H2,2H3,(H3,23,25,26,27,28)/t14-,15+/m1/s1
• InChIKey: UCVZUKQNQSYEDV-CABCVRRESA-N
• XLogP: 2.33
• TPSA: 127.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.46
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 142615131) is 2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is C=CC(=O)N1CC[C@@H](F)[C@@H](Nc2nc(Nc3cnn(CC)c3)nc3[nH]cc(C#N)c23)C1.

What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is UCVZUKQNQSYEDV-CABCVRRESA-N. The full InChI is InChI=1S/C20H22FN9O/c1-3-16(31)29-6-5-14(21)15(11-29)26-19-17-12(7-22)8-23-18(17)27-20(28-19)25-13-9-24-30(4-2)10-13/h3,8-10,14-15H,1,4-6,11H2,2H3,(H3,23,25,26,27,28)/t14-,15+/m1/s1.

What are the key properties of 2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 423.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-ethylpyrazol-4-yl)amino]-4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142615131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).