methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate

C29H32N4O3 — CID 171513333

IUPACmethyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate
SMILESCOC(=O)CCCCCC(=O)c1ccc(-c2cc3c(N(C)Cc4cccc(C)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C29H32N4O3/c1-20-8-7-9-21(16-20)18-33(2)29-24-17-25(32-28(24)30-19-31-29)22-12-14-23(15-13-22)26(34)10-5-4-6-11-27(35)36-3/h7-9,12-17,19H,4-6,10-11,18H2,1-3H3,(H,30,31,32)
InChIKeyZTSLZIYAZZZWPK-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.88
Rot. Bonds11

About methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate

methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate (PubChem CID 171513333) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate
PubChem CID171513333
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Namemethyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate
SMILESCOC(=O)CCCCCC(=O)c1ccc(-c2cc3c(N(C)Cc4cccc(C)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C29H32N4O3/c1-20-8-7-9-21(16-20)18-33(2)29-24-17-25(32-28(24)30-19-31-29)22-12-14-23(15-13-22)26(34)10-5-4-6-11-27(35)36-3/h7-9,12-17,19H,4-6,10-11,18H2,1-3H3,(H,30,31,32)
InChIKeyZTSLZIYAZZZWPK-UHFFFAOYSA-N
XLogP5.88
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate?
The IUPAC name of methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate (CID 171513333) is methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate.
What is the SMILES notation for methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate?
The canonical SMILES for methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate is COC(=O)CCCCCC(=O)c1ccc(-c2cc3c(N(C)Cc4cccc(C)c4)ncnc3[nH]2)cc1.
What is the InChIKey of methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate?
The InChIKey is ZTSLZIYAZZZWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-20-8-7-9-21(16-20)18-33(2)29-24-17-25(32-28(24)30-19-31-29)22-12-14-23(15-13-22)26(34)10-5-4-6-11-27(35)36-3/h7-9,12-17,19H,4-6,10-11,18H2,1-3H3,(H,30,31,32).
What are the key properties of methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate?
methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate has a molecular weight of 484.60 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate is sourced from PubChem (CID 171513333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).