4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H30FN5O4 — CID 66867346

About 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 66867346) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 66867346
• Molecular Formula: C26H30FN5O4
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.23
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CCC(=O)N1CCC[C@H](NC(=O)c2c[nH]c3c(-c4cc(F)c(OC)cc4OCC4CC4)ncnc23)C1
• InChI: InChI=1S/C26H30FN5O4/c1-3-22(33)32-8-4-5-16(12-32)31-26(34)18-11-28-25-23(29-14-30-24(18)25)17-9-19(27)21(35-2)10-20(17)36-13-15-6-7-15/h9-11,14-16,28H,3-8,12-13H2,1-2H3,(H,31,34)/t16-/m0/s1
• InChIKey: XDIAKBFGXBRGCV-INIZCTEOSA-N
• XLogP: 3.69
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 66867346) is 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCC(=O)N1CCC[C@H](NC(=O)c2c[nH]c3c(-c4cc(F)c(OC)cc4OCC4CC4)ncnc23)C1.

What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is XDIAKBFGXBRGCV-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-3-22(33)32-8-4-5-16(12-32)31-26(34)18-11-28-25-23(29-14-30-24(18)25)17-9-19(27)21(35-2)10-20(17)36-13-15-6-7-15/h9-11,14-16,28H,3-8,12-13H2,1-2H3,(H,31,34)/t16-/m0/s1.

What are the key properties of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 66867346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).