N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C30H33F2N5O3 — CID 172789729

About N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 172789729) has the molecular formula C30H33F2N5O3 and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• PubChem CID: 172789729
• Molecular Formula: C30H33F2N5O3
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.26
• IUPAC Name: N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• SMILES: CC=CN1C[C@H](OC)C[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
• InChI: InChI=1S/C30H33F2N5O3/c1-4-9-37-14-22(39-3)13-21(37)15-40-28-27(34-16-35-29(28)33)24-11-20(31)12-26(17(24)2)36-30(38)23-8-7-19(10-25(23)32)18-5-6-18/h4,7-12,16,18,21-22H,5-6,13-15H2,1-3H3,(H,36,38)(H2,33,34,35)/t21-,22+/m0/s1
• InChIKey: PJVZKKVYXKGMKW-FCHUYYIVSA-N
• XLogP: 5.44
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The IUPAC name of N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 172789729) is N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

What is the SMILES notation for N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The canonical SMILES for N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is CC=CN1C[C@H](OC)C[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.

What is the InChIKey of N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The InChIKey is PJVZKKVYXKGMKW-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H33F2N5O3/c1-4-9-37-14-22(39-3)13-21(37)15-40-28-27(34-16-35-29(28)33)24-11-20(31)12-26(17(24)2)36-30(38)23-8-7-19(10-25(23)32)18-5-6-18/h4,7-12,16,18,21-22H,5-6,13-15H2,1-3H3,(H,36,38)(H2,33,34,35)/t21-,22+/m0/s1.

What are the key properties of N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 549.62 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-5-[[(2S,4R)-4-methoxy-1-prop-1-enylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 172789729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).