5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile

C27H25ClFN5 — CID 118511891

About 5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile

5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile (PubChem CID 118511891) has the molecular formula C27H25ClFN5 and a molecular weight of 473.98 g/mol. Its IUPAC name is 5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile
• PubChem CID: 118511891
• Molecular Formula: C27H25ClFN5
• Molecular Weight: 473.98 g/mol
• Exact Mass: 473.18
• IUPAC Name: 5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile
• SMILES: Cc1cccc(-c2cc3nc(C#N)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(Cl)c(F)c2)c1
• InChI: InChI=1S/C27H25ClFN5/c1-16-5-3-8-20(11-16)24-13-23-26(34(24)15-18-9-10-21(28)22(29)12-18)27(33-25(14-30)32-23)31-17(2)19-6-4-7-19/h3,5,8-13,17,19H,4,6-7,15H2,1-2H3,(H,31,32,33)/t17-/m1/s1
• InChIKey: HDESRJGWMABXJX-QGZVFWFLSA-N
• XLogP: 6.72
• TPSA: 66.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.98
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile?

The IUPAC name of 5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile (CID 118511891) is 5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile.

What is the SMILES notation for 5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile?

The canonical SMILES for 5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile is Cc1cccc(-c2cc3nc(C#N)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(Cl)c(F)c2)c1.

What is the InChIKey of 5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile?

The InChIKey is HDESRJGWMABXJX-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25ClFN5/c1-16-5-3-8-20(11-16)24-13-23-26(34(24)15-18-9-10-21(28)22(29)12-18)27(33-25(14-30)32-23)31-17(2)19-6-4-7-19/h3,5,8-13,17,19H,4,6-7,15H2,1-2H3,(H,31,32,33)/t17-/m1/s1.

What are the key properties of 5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile?

5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile has a molecular weight of 473.98 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 118511891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).