4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H30FN5O4 — CID 67957048

About 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957048) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67957048
• Molecular Formula: C26H30FN5O4
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.23
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1C[C@H](C)N(C(=O)[C@H](C)O)C1
• InChI: InChI=1S/C26H30FN5O4/c1-13-8-18(10-32(13)26(35)15(3)33)31-25(34)21-14(2)30-24-22(28-12-29-23(21)24)19-9-17(27)6-7-20(19)36-11-16-4-5-16/h6-7,9,12-13,15-16,18,30,33H,4-5,8,10-11H2,1-3H3,(H,31,34)/t13-,15-,18-/m0/s1
• InChIKey: VDXBZTDBSHSNMZ-YEWWUXTCSA-N
• XLogP: 2.96
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957048) is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1C[C@H](C)N(C(=O)[C@H](C)O)C1.

What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is VDXBZTDBSHSNMZ-YEWWUXTCSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-13-8-18(10-32(13)26(35)15(3)33)31-25(34)21-14(2)30-24-22(28-12-29-23(21)24)19-9-17(27)6-7-20(19)36-11-16-4-5-16/h6-7,9,12-13,15-16,18,30,33H,4-5,8,10-11H2,1-3H3,(H,31,34)/t13-,15-,18-/m0/s1.

What are the key properties of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).