1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol

C27H31F2N5O2 — CID 167589920

About 1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol

1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol (PubChem CID 167589920) has the molecular formula C27H31F2N5O2 and a molecular weight of 495.57 g/mol. Its IUPAC name is 1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol
• PubChem CID: 167589920
• Molecular Formula: C27H31F2N5O2
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.24
• IUPAC Name: 1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(CN5CCC(C)(O)C5)cn4)ncc3F)cc21
• InChI: InChI=1S/C27H31F2N5O2/c1-17(2)34-8-9-36-26-21(28)10-19(11-23(26)34)25-22(29)14-31-24(32-25)12-20-5-4-18(13-30-20)15-33-7-6-27(3,35)16-33/h4-5,10-11,13-14,17,35H,6-9,12,15-16H2,1-3H3
• InChIKey: IHLGKCGHBVQCRL-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol?

The IUPAC name of 1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol (CID 167589920) is 1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol.

What is the SMILES notation for 1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol?

The canonical SMILES for 1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(CN5CCC(C)(O)C5)cn4)ncc3F)cc21.

What is the InChIKey of 1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol?

The InChIKey is IHLGKCGHBVQCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O2/c1-17(2)34-8-9-36-26-21(28)10-19(11-23(26)34)25-22(29)14-31-24(32-25)12-20-5-4-18(13-30-20)15-33-7-6-27(3,35)16-33/h4-5,10-11,13-14,17,35H,6-9,12,15-16H2,1-3H3.

What are the key properties of 1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol?

1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol has a molecular weight of 495.57 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 167589920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).