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

C27H31F2N5O4 — CID 67956273

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

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-3-fluoro-4-[[(2S)-2-hydroxypropanoyl]amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956273) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-3-fluoro-4-[[(2S)-2-hydroxypropanoyl]amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-3-fluoro-4-[[(2S)-2-hydroxypropanoyl]amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67956273
• Molecular Formula: C27H31F2N5O4
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.23
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-3-fluoro-4-[[(2S)-2-hydroxypropanoyl]amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1CC[C@@H](NC(=O)[C@H](C)O)[C@H](F)C1
• InChI: InChI=1S/C27H31F2N5O4/c1-13-22(27(37)33-17-6-7-20(19(29)10-17)34-26(36)14(2)35)24-25(32-13)23(30-12-31-24)18-9-16(28)5-8-21(18)38-11-15-3-4-15/h5,8-9,12,14-15,17,19-20,32,35H,3-4,6-7,10-11H2,1-2H3,(H,33,37)(H,34,36)/t14-,17-,19+,20+/m0/s1
• InChIKey: XDNQMOBOERJGAS-GIPAHHNCSA-N
• XLogP: 3.35
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-3-fluoro-4-[[(2S)-2-hydroxypropanoyl]amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956273) is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-3-fluoro-4-[[(2S)-2-hydroxypropanoyl]amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

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

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

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

The InChIKey is XDNQMOBOERJGAS-GIPAHHNCSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-13-22(27(37)33-17-6-7-20(19(29)10-17)34-26(36)14(2)35)24-25(32-13)23(30-12-31-24)18-9-16(28)5-8-21(18)38-11-15-3-4-15/h5,8-9,12,14-15,17,19-20,32,35H,3-4,6-7,10-11H2,1-2H3,(H,33,37)(H,34,36)/t14-,17-,19+,20+/m0/s1.

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

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-3-fluoro-4-[[(2S)-2-hydroxypropanoyl]amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-3-fluoro-4-[[(2S)-2-hydroxypropanoyl]amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).