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

C18H17FN8O2 — CID 142615133

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

4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 142615133) has the molecular formula C18H17FN8O2 and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 142615133
• Molecular Formula: C18H17FN8O2
• Molecular Weight: 396.39 g/mol
• Exact Mass: 396.15
• IUPAC Name: 4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: C=CC(=O)N1CC[C@@H](F)[C@@H](Nc2nc(Nc3cnoc3)nc3[nH]cc(C#N)c23)C1
• InChI: InChI=1S/C18H17FN8O2/c1-2-14(28)27-4-3-12(19)13(8-27)24-17-15-10(5-20)6-21-16(15)25-18(26-17)23-11-7-22-29-9-11/h2,6-7,9,12-13H,1,3-4,8H2,(H3,21,23,24,25,26)/t12-,13+/m1/s1
• InChIKey: ZUZGPIKWEIVHOP-OLZOCXBDSA-N
• XLogP: 2.10
• TPSA: 135.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.39
LogP ≤ 5	2.10
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 4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 142615133) is 4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is C=CC(=O)N1CC[C@@H](F)[C@@H](Nc2nc(Nc3cnoc3)nc3[nH]cc(C#N)c23)C1.

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

The InChIKey is ZUZGPIKWEIVHOP-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H17FN8O2/c1-2-14(28)27-4-3-12(19)13(8-27)24-17-15-10(5-20)6-21-16(15)25-18(26-17)23-11-7-22-29-9-11/h2,6-7,9,12-13H,1,3-4,8H2,(H3,21,23,24,25,26)/t12-,13+/m1/s1.

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

4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 396.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142615133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).