2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C28H30ClFN6O2 — CID 178044233

About 2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044233) has the molecular formula C28H30ClFN6O2 and a molecular weight of 537.04 g/mol. Its IUPAC name is 2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044233
• Molecular Formula: C28H30ClFN6O2
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.21
• IUPAC Name: 2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: CC(Oc1cc(Cl)nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)n1)[C@@H]1[C@@H](F)CCN1C
• InChI: InChI=1S/C28H30ClFN6O2/c1-15(25-19(30)9-12-36(25)2)37-22-13-21(29)33-27(34-22)24-17-6-4-11-28(26(17)38-35-24)10-3-5-16-7-8-20(32)18(14-31)23(16)28/h7-8,13,15,19,25H,3-6,9-12,32H2,1-2H3/t15?,19-,25+,28?/m0/s1
• InChIKey: CWLIPQKLGHPOCB-GWPKQSOMSA-N
• XLogP: 5.01
• TPSA: 114.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of 2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044233) is 2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for 2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for 2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is CC(Oc1cc(Cl)nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)n1)[C@@H]1[C@@H](F)CCN1C.

What is the InChIKey of 2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is CWLIPQKLGHPOCB-GWPKQSOMSA-N. The full InChI is InChI=1S/C28H30ClFN6O2/c1-15(25-19(30)9-12-36(25)2)37-22-13-21(29)33-27(34-22)24-17-6-4-11-28(26(17)38-35-24)10-3-5-16-7-8-20(32)18(14-31)23(16)28/h7-8,13,15,19,25H,3-6,9-12,32H2,1-2H3/t15?,19-,25+,28?/m0/s1.

What are the key properties of 2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 537.04 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178044233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).