[3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate

C31H36Cl2N6O5 — CID 154694881

About [3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate

[3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 154694881) has the molecular formula C31H36Cl2N6O5 and a molecular weight of 643.57 g/mol. Its IUPAC name is [3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: [3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
• PubChem CID: 154694881
• Molecular Formula: C31H36Cl2N6O5
• Molecular Weight: 643.57 g/mol
• Exact Mass: 642.21
• IUPAC Name: [3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
• SMILES: CCCC(C)CC(=O)Oc1c(Cl)cc(COC(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)cc1Cl
• InChI: InChI=1S/C31H36Cl2N6O5/c1-5-6-19(2)13-27(41)44-28-23(32)14-21(15-24(28)33)17-43-31(42)39-12-9-22-29(35-18-36-30(22)39)37(4)25-16-38(11-8-20(25)3)26(40)7-10-34/h9,12,14-15,18-20,25H,5-8,11,13,16-17H2,1-4H3/t19?,20-,25+/m1/s1
• InChIKey: QCSCAXTYWZXYPO-PJLIZKDPSA-N
• XLogP: 6.24
• TPSA: 130.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.57
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The IUPAC name of [3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 154694881) is [3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate.

What is the SMILES notation for [3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The canonical SMILES for [3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate is CCCC(C)CC(=O)Oc1c(Cl)cc(COC(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)cc1Cl.

What is the InChIKey of [3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The InChIKey is QCSCAXTYWZXYPO-PJLIZKDPSA-N. The full InChI is InChI=1S/C31H36Cl2N6O5/c1-5-6-19(2)13-27(41)44-28-23(32)14-21(15-24(28)33)17-43-31(42)39-12-9-22-29(35-18-36-30(22)39)37(4)25-16-38(11-8-20(25)3)26(40)7-10-34/h9,12,14-15,18-20,25H,5-8,11,13,16-17H2,1-4H3/t19?,20-,25+/m1/s1.

What are the key properties of [3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

[3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 643.57 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 154694881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).