4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C35H41N7O4 — CID 155476024

IUPAC4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-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(OCc4ccc(C)nc4)c(OC)c3)c12
InChIInChI=1S/C35H41N7O4/c1-24-5-6-26(20-36-24)23-46-30-12-9-27(19-31(30)44-4)29-21-37-33-32(29)34(45-18-17-43-3)40-35(39-33)38-28-10-7-25(8-11-28)22-42-15-13-41(2)14-16-42/h5-12,19-21H,13-18,22-23H2,1-4H3,(H2,37,38,39,40)
InChIKeyKLKYJRXPXAKVSC-UHFFFAOYSA-N
MW623.76 g/mol
LogP5.43
Rot. Bonds13

About 4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155476024) has the molecular formula C35H41N7O4 and a molecular weight of 623.76 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID155476024
Molecular FormulaC35H41N7O4
Molecular Weight623.76 g/mol
Exact Mass623.32
IUPAC Name4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-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(OCc4ccc(C)nc4)c(OC)c3)c12
InChIInChI=1S/C35H41N7O4/c1-24-5-6-26(20-36-24)23-46-30-12-9-27(19-31(30)44-4)29-21-37-33-32(29)34(45-18-17-43-3)40-35(39-33)38-28-10-7-25(8-11-28)22-42-15-13-41(2)14-16-42/h5-12,19-21H,13-18,22-23H2,1-4H3,(H2,37,38,39,40)
InChIKeyKLKYJRXPXAKVSC-UHFFFAOYSA-N
XLogP5.43
TPSA109.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 155476024) is 4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-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(OCc4ccc(C)nc4)c(OC)c3)c12.
What is the InChIKey of 4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is KLKYJRXPXAKVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O4/c1-24-5-6-26(20-36-24)23-46-30-12-9-27(19-31(30)44-4)29-21-37-33-32(29)34(45-18-17-43-3)40-35(39-33)38-28-10-7-25(8-11-28)22-42-15-13-41(2)14-16-42/h5-12,19-21H,13-18,22-23H2,1-4H3,(H2,37,38,39,40).
What are the key properties of 4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 623.76 g/mol, XLogP of 5.43, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155476024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).