dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate

C30H31ClN6O5 — CID 58628363

About dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate

dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate (PubChem CID 58628363) has the molecular formula C30H31ClN6O5 and a molecular weight of 591.07 g/mol. Its IUPAC name is dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate.

Molecular Properties

• Compound Name: dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate
• PubChem CID: 58628363
• Molecular Formula: C30H31ClN6O5
• Molecular Weight: 591.07 g/mol
• Exact Mass: 590.20
• IUPAC Name: dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate
• SMILES: COC(=O)C[C@H](NC1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1)C(=O)OC
• InChI: InChI=1S/C30H31ClN6O5/c1-41-27(38)17-25(30(40)42-2)33-21-10-13-36(14-11-21)26-9-4-3-8-23(26)35-29(39)24-12-15-37-28(34-24)22(18-32-37)19-6-5-7-20(31)16-19/h3-9,12,15-16,18,21,25,33H,10-11,13-14,17H2,1-2H3,(H,35,39)/t25-/m0/s1
• InChIKey: XEFNYWMDZQTVFZ-VWLOTQADSA-N
• XLogP: 3.97
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.07
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate?

The IUPAC name of dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate (CID 58628363) is dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate.

What is the SMILES notation for dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate?

The canonical SMILES for dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate is COC(=O)C[C@H](NC1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1)C(=O)OC.

What is the InChIKey of dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate?

The InChIKey is XEFNYWMDZQTVFZ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31ClN6O5/c1-41-27(38)17-25(30(40)42-2)33-21-10-13-36(14-11-21)26-9-4-3-8-23(26)35-29(39)24-12-15-37-28(34-24)22(18-32-37)19-6-5-7-20(31)16-19/h3-9,12,15-16,18,21,25,33H,10-11,13-14,17H2,1-2H3,(H,35,39)/t25-/m0/s1.

What are the key properties of dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate?

dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate has a molecular weight of 591.07 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate is sourced from PubChem (CID 58628363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).