methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate

C33H45F3N6O3 — CID 163738348

About methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate

methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate (PubChem CID 163738348) has the molecular formula C33H45F3N6O3 and a molecular weight of 630.76 g/mol. Its IUPAC name is methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate
• PubChem CID: 163738348
• Molecular Formula: C33H45F3N6O3
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.35
• IUPAC Name: methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate
• SMILES: COC(=O)CCCCCN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1
• InChI: InChI=1S/C33H45F3N6O3/c1-45-30(44)5-3-2-4-16-40-17-19-41(20-18-40)22-24-6-8-25(9-7-24)29-23-42(26-10-12-27(43)13-11-26)31-28(29)21-38-32(39-31)37-15-14-33(34,35)36/h6-9,21,23,26-27,43H,2-5,10-20,22H2,1H3,(H,37,38,39)
• InChIKey: LFPQHLGOYCIUSC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate?

The IUPAC name of methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate (CID 163738348) is methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate.

What is the SMILES notation for methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate?

The canonical SMILES for methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate is COC(=O)CCCCCN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.

What is the InChIKey of methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate?

The InChIKey is LFPQHLGOYCIUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F3N6O3/c1-45-30(44)5-3-2-4-16-40-17-19-41(20-18-40)22-24-6-8-25(9-7-24)29-23-42(26-10-12-27(43)13-11-26)31-28(29)21-38-32(39-31)37-15-14-33(34,35)36/h6-9,21,23,26-27,43H,2-5,10-20,22H2,1H3,(H,37,38,39).

What are the key properties of methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate?

methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate has a molecular weight of 630.76 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate is sourced from PubChem (CID 163738348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).