N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide

C22H22ClFN4O3 — CID 142419657

About N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide

N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide (PubChem CID 142419657) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide
• PubChem CID: 142419657
• Molecular Formula: C22H22ClFN4O3
• Molecular Weight: 444.89 g/mol
• Exact Mass: 444.14
• IUPAC Name: N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ncnc2c1ccn2[C@@H]1C[C@H](C(F)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C22H22ClFN4O3/c1-11(2)22(31)27-20-14-7-8-28(21(14)26-10-25-20)16-9-15(18(29)19(16)30)17(24)12-3-5-13(23)6-4-12/h3-8,10,15-19,29-30H,1,9H2,2H3,(H,25,26,27,31)/t15-,16-,17?,18-,19+/m1/s1
• InChIKey: QVMSJEYVAYRRNU-SCIMBWJRSA-N
• XLogP: 3.59
• TPSA: 100.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.89
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide?

The IUPAC name of N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide (CID 142419657) is N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide?

The canonical SMILES for N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ncnc2c1ccn2[C@@H]1C[C@H](C(F)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.

What is the InChIKey of N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide?

The InChIKey is QVMSJEYVAYRRNU-SCIMBWJRSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-11(2)22(31)27-20-14-7-8-28(21(14)26-10-25-20)16-9-15(18(29)19(16)30)17(24)12-3-5-13(23)6-4-12/h3-8,10,15-19,29-30H,1,9H2,2H3,(H,25,26,27,31)/t15-,16-,17?,18-,19+/m1/s1.

What are the key properties of N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide?

N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide has a molecular weight of 444.89 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 142419657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).