4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H29F2N5O3 — CID 67956043

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

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956043) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67956043
• Molecular Formula: C26H29F2N5O3
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.22
• IUPAC Name: 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CCC(=O)N1C[C@H](NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc(C)c4F)ncnc23)[C@@H](F)C1
• InChI: InChI=1S/C26H29F2N5O3/c1-4-19(34)33-9-16(27)17(10-33)32-26(35)20-14(3)31-25-23(20)29-12-30-24(25)21-18(36-11-15-6-7-15)8-5-13(2)22(21)28/h5,8,12,15-17,31H,4,6-7,9-11H2,1-3H3,(H,32,35)/t16-,17-/m0/s1
• InChIKey: HDAQFJPXXCWCII-IRXDYDNUSA-N
• XLogP: 3.86
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956043) is 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCC(=O)N1C[C@H](NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc(C)c4F)ncnc23)[C@@H](F)C1.

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

The InChIKey is HDAQFJPXXCWCII-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-4-19(34)33-9-16(27)17(10-33)32-26(35)20-14(3)31-25-23(20)29-12-30-24(25)21-18(36-11-15-6-7-15)8-5-13(2)22(21)28/h5,8,12,15-17,31H,4,6-7,9-11H2,1-3H3,(H,32,35)/t16-,17-/m0/s1.

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

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).