5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C33H36FN7O3 — CID 150615422

IUPAC5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOCCOc1nc(Nc2ccc(CN3CCC(C)CC3)cc2)nc2[nH]cc(-c3ccc(OCc4ncccn4)cc3F)c12
InChIInChI=1S/C33H36FN7O3/c1-22-10-14-41(15-11-22)20-23-4-6-24(7-5-23)38-33-39-31-30(32(40-33)43-17-16-42-2)27(19-37-31)26-9-8-25(18-28(26)34)44-21-29-35-12-3-13-36-29/h3-9,12-13,18-19,22H,10-11,14-17,20-21H2,1-2H3,(H2,37,38,39,40)
InChIKeyIUTYZVFBHPDVSL-UHFFFAOYSA-N
MW597.70 g/mol
LogP6.13
Rot. Bonds12

About 5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 150615422) has the molecular formula C33H36FN7O3 and a molecular weight of 597.70 g/mol. Its IUPAC name is 5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID150615422
Molecular FormulaC33H36FN7O3
Molecular Weight597.70 g/mol
Exact Mass597.29
IUPAC Name5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOCCOc1nc(Nc2ccc(CN3CCC(C)CC3)cc2)nc2[nH]cc(-c3ccc(OCc4ncccn4)cc3F)c12
InChIInChI=1S/C33H36FN7O3/c1-22-10-14-41(15-11-22)20-23-4-6-24(7-5-23)38-33-39-31-30(32(40-33)43-17-16-42-2)27(19-37-31)26-9-8-25(18-28(26)34)44-21-29-35-12-3-13-36-29/h3-9,12-13,18-19,22H,10-11,14-17,20-21H2,1-2H3,(H2,37,38,39,40)
InChIKeyIUTYZVFBHPDVSL-UHFFFAOYSA-N
XLogP6.13
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 150615422) is 5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COCCOc1nc(Nc2ccc(CN3CCC(C)CC3)cc2)nc2[nH]cc(-c3ccc(OCc4ncccn4)cc3F)c12.
What is the InChIKey of 5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is IUTYZVFBHPDVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O3/c1-22-10-14-41(15-11-22)20-23-4-6-24(7-5-23)38-33-39-31-30(32(40-33)43-17-16-42-2)27(19-37-31)26-9-8-25(18-28(26)34)44-21-29-35-12-3-13-36-29/h3-9,12-13,18-19,22H,10-11,14-17,20-21H2,1-2H3,(H2,37,38,39,40).
What are the key properties of 5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 597.70 g/mol, XLogP of 6.13, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 150615422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).