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

C30H38F3N7OSi — CID 86690899

IUPAC4-[(3-aminophenyl)-difluoromethyl]-N-[3-fluoro-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)cc2F)CC1
InChIInChI=1S/C30H38F3N7OSi/c1-38-12-14-39(15-13-38)26-9-8-23(19-25(26)31)35-29-36-27(30(32,33)21-6-5-7-22(34)18-21)24-10-11-40(28(24)37-29)20-41-16-17-42(2,3)4/h5-11,18-19H,12-17,20,34H2,1-4H3,(H,35,36,37)
InChIKeyLGTNSPARIGEBFN-UHFFFAOYSA-N
MW597.76 g/mol
LogP6.10
Rot. Bonds10

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

4-[(3-aminophenyl)-difluoromethyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 86690899) has the molecular formula C30H38F3N7OSi and a molecular weight of 597.76 g/mol. Its IUPAC name is 4-[(3-aminophenyl)-difluoromethyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3-aminophenyl)-difluoromethyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID86690899
Molecular FormulaC30H38F3N7OSi
Molecular Weight597.76 g/mol
Exact Mass597.29
IUPAC Name4-[(3-aminophenyl)-difluoromethyl]-N-[3-fluoro-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)cc2F)CC1
InChIInChI=1S/C30H38F3N7OSi/c1-38-12-14-39(15-13-38)26-9-8-23(19-25(26)31)35-29-36-27(30(32,33)21-6-5-7-22(34)18-21)24-10-11-40(28(24)37-29)20-41-16-17-42(2,3)4/h5-11,18-19H,12-17,20,34H2,1-4H3,(H,35,36,37)
InChIKeyLGTNSPARIGEBFN-UHFFFAOYSA-N
XLogP6.10
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 56.10
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-[3-fluoro-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-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 86690899) is 4-[(3-aminophenyl)-difluoromethyl]-N-[3-fluoro-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-[3-fluoro-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-[3-fluoro-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)cc2F)CC1.
What is the InChIKey of 4-[(3-aminophenyl)-difluoromethyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is LGTNSPARIGEBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7OSi/c1-38-12-14-39(15-13-38)26-9-8-23(19-25(26)31)35-29-36-27(30(32,33)21-6-5-7-22(34)18-21)24-10-11-40(28(24)37-29)20-41-16-17-42(2,3)4/h5-11,18-19H,12-17,20,34H2,1-4H3,(H,35,36,37).
What are the key properties of 4-[(3-aminophenyl)-difluoromethyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
4-[(3-aminophenyl)-difluoromethyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 597.76 g/mol, XLogP of 6.10, 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-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 86690899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).