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

C34H38FN7O3 — CID 150121851

IUPAC5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOCCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3ccc(OCc4ncccc4C)cc3F)c12
InChIInChI=1S/C34H38FN7O3/c1-23-5-4-12-36-30(23)22-45-26-10-11-27(29(35)19-26)28-20-37-32-31(28)33(44-18-17-43-3)40-34(39-32)38-25-8-6-24(7-9-25)21-42-15-13-41(2)14-16-42/h4-12,19-20H,13-18,21-22H2,1-3H3,(H2,37,38,39,40)
InChIKeyDZKHRKMBAPEIOK-UHFFFAOYSA-N
MW611.72 g/mol
LogP5.56
Rot. Bonds12

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

5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 150121851) has the molecular formula C34H38FN7O3 and a molecular weight of 611.72 g/mol. Its IUPAC name is 5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID150121851
Molecular FormulaC34H38FN7O3
Molecular Weight611.72 g/mol
Exact Mass611.30
IUPAC Name5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOCCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3ccc(OCc4ncccc4C)cc3F)c12
InChIInChI=1S/C34H38FN7O3/c1-23-5-4-12-36-30(23)22-45-26-10-11-27(29(35)19-26)28-20-37-32-31(28)33(44-18-17-43-3)40-34(39-32)38-25-8-6-24(7-9-25)21-42-15-13-41(2)14-16-42/h4-12,19-20H,13-18,21-22H2,1-3H3,(H2,37,38,39,40)
InChIKeyDZKHRKMBAPEIOK-UHFFFAOYSA-N
XLogP5.56
TPSA100.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 150121851) is 5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COCCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3ccc(OCc4ncccc4C)cc3F)c12.
What is the InChIKey of 5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is DZKHRKMBAPEIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O3/c1-23-5-4-12-36-30(23)22-45-26-10-11-27(29(35)19-26)28-20-37-32-31(28)33(44-18-17-43-3)40-34(39-32)38-25-8-6-24(7-9-25)21-42-15-13-41(2)14-16-42/h4-12,19-20H,13-18,21-22H2,1-3H3,(H2,37,38,39,40).
What are the key properties of 5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 611.72 g/mol, XLogP of 5.56, 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-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 150121851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).