4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine

C30H39F2N7OSi — CID 86690897

IUPAC4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(C(F)(F)c4cccc(N)c4)c4ccn(COCC[Si](C)(C)C)c4n3)cc2)CC1
InChIInChI=1S/C30H39F2N7OSi/c1-37-14-16-38(17-15-37)25-10-8-24(9-11-25)34-29-35-27(30(31,32)22-6-5-7-23(33)20-22)26-12-13-39(28(26)36-29)21-40-18-19-41(2,3)4/h5-13,20H,14-19,21,33H2,1-4H3,(H,34,35,36)
InChIKeyPPUSGDLIHQENJN-UHFFFAOYSA-N
MW579.77 g/mol
LogP5.96
Rot. Bonds10

About 4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine

4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 86690897) has the molecular formula C30H39F2N7OSi and a molecular weight of 579.77 g/mol. Its IUPAC name is 4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID86690897
Molecular FormulaC30H39F2N7OSi
Molecular Weight579.77 g/mol
Exact Mass579.30
IUPAC Name4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(C(F)(F)c4cccc(N)c4)c4ccn(COCC[Si](C)(C)C)c4n3)cc2)CC1
InChIInChI=1S/C30H39F2N7OSi/c1-37-14-16-38(17-15-37)25-10-8-24(9-11-25)34-29-35-27(30(31,32)22-6-5-7-23(33)20-22)26-12-13-39(28(26)36-29)21-40-18-19-41(2,3)4/h5-13,20H,14-19,21,33H2,1-4H3,(H,34,35,36)
InChIKeyPPUSGDLIHQENJN-UHFFFAOYSA-N
XLogP5.96
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 86690897) is 4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nc(C(F)(F)c4cccc(N)c4)c4ccn(COCC[Si](C)(C)C)c4n3)cc2)CC1.
What is the InChIKey of 4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is PPUSGDLIHQENJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N7OSi/c1-37-14-16-38(17-15-37)25-10-8-24(9-11-25)34-29-35-27(30(31,32)22-6-5-7-23(33)20-22)26-12-13-39(28(26)36-29)21-40-18-19-41(2,3)4/h5-13,20H,14-19,21,33H2,1-4H3,(H,34,35,36).
What are the key properties of 4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 579.77 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)-difluoromethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 86690897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).