[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate

C29H36ClN7O4 — CID 175105532

About [(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate

[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate (PubChem CID 175105532) has the molecular formula C29H36ClN7O4 and a molecular weight of 582.11 g/mol. Its IUPAC name is [(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate.

Molecular Properties

• Compound Name: [(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate
• PubChem CID: 175105532
• Molecular Formula: C29H36ClN7O4
• Molecular Weight: 582.11 g/mol
• Exact Mass: 581.25
• IUPAC Name: [(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate
• SMILES: CCCCCC(=O)OC[C@@H]1CCCN1c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(OC)c(Cl)c2)n1
• InChI: InChI=1S/C29H36ClN7O4/c1-3-4-5-9-26(38)41-19-21-8-6-14-37(21)29-35-17-22(28(39)34-18-25-31-12-7-13-32-25)27(36-29)33-16-20-10-11-24(40-2)23(30)15-20/h7,10-13,15,17,21H,3-6,8-9,14,16,18-19H2,1-2H3,(H,34,39)(H,33,35,36)/t21-/m0/s1
• InChIKey: QNQFKANGANPFEP-NRFANRHFSA-N
• XLogP: 4.56
• TPSA: 131.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.11
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate?

The IUPAC name of [(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate (CID 175105532) is [(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate.

What is the SMILES notation for [(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate?

The canonical SMILES for [(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate is CCCCCC(=O)OC[C@@H]1CCCN1c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(OC)c(Cl)c2)n1.

What is the InChIKey of [(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate?

The InChIKey is QNQFKANGANPFEP-NRFANRHFSA-N. The full InChI is InChI=1S/C29H36ClN7O4/c1-3-4-5-9-26(38)41-19-21-8-6-14-37(21)29-35-17-22(28(39)34-18-25-31-12-7-13-32-25)27(36-29)33-16-20-10-11-24(40-2)23(30)15-20/h7,10-13,15,17,21H,3-6,8-9,14,16,18-19H2,1-2H3,(H,34,39)(H,33,35,36)/t21-/m0/s1.

What are the key properties of [(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate?

[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate has a molecular weight of 582.11 g/mol, XLogP of 4.56, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate is sourced from PubChem (CID 175105532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).