2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride

C₂₀H₂₇ClN₆ — CID 121332321

About 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride

2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride (PubChem CID 121332321) has the molecular formula C₂₀H₂₇ClN₆ and a molecular weight of 386.93 g/mol. Its IUPAC name is 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride
• PubChem CID: 121332321
• Molecular Formula: C₂₀H₂₇ClN₆
• Molecular Weight: 386.93 g/mol
• Exact Mass: 386.20
• IUPAC Name: 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride
• SMILES: CCCc1cc(N2CC[C@H](NC)C2)nc(Nc2ccc(C)c(C#N)c2)n1.Cl
• InChI: InChI=1S/C20H26N6.ClH/c1-4-5-16-11-19(26-9-8-18(13-26)22-3)25-20(23-16)24-17-7-6-14(2)15(10-17)12-21;/h6-7,10-11,18,22H,4-5,8-9,13H2,1-3H3,(H,23,24,25);1H/t18-;/m0./s1
• InChIKey: UPIKUOLRCZXILX-FERBBOLQSA-N
• XLogP: 3.57
• TPSA: 76.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.93
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride?

The IUPAC name of 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride (CID 121332321) is 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride.

What is the SMILES notation for 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride?

The canonical SMILES for 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride is CCCc1cc(N2CC[C@H](NC)C2)nc(Nc2ccc(C)c(C#N)c2)n1.Cl.

What is the InChIKey of 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride?

The InChIKey is UPIKUOLRCZXILX-FERBBOLQSA-N. The full InChI is InChI=1S/C20H26N6.ClH/c1-4-5-16-11-19(26-9-8-18(13-26)22-3)25-20(23-16)24-17-7-6-14(2)15(10-17)12-21;/h6-7,10-11,18,22H,4-5,8-9,13H2,1-3H3,(H,23,24,25);1H/t18-;/m0./s1.

What are the key properties of 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride?

2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride has a molecular weight of 386.93 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride is sourced from PubChem (CID 121332321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121332321 — identifiers, structure, computed properties (public domain)

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