methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate

C33H32N4O3 — CID 90071784

IUPACmethyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc3c(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)ncnc3[nH]2)cc1C
InChIInChI=1S/C33H32N4O3/c1-19-16-22(12-15-24(19)32(39)40-6)28-17-26-29(34-18-35-30(26)36-28)25-8-7-9-27(20(25)2)37-31(38)21-10-13-23(14-11-21)33(3,4)5/h7-18H,1-6H3,(H,37,38)(H,34,35,36)
InChIKeyGXUGOMFNEKUNNK-UHFFFAOYSA-N
MW532.64 g/mol
LogP7.25
Rot. Bonds5

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

methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate (PubChem CID 90071784) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate
PubChem CID90071784
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Namemethyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc3c(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)ncnc3[nH]2)cc1C
InChIInChI=1S/C33H32N4O3/c1-19-16-22(12-15-24(19)32(39)40-6)28-17-26-29(34-18-35-30(26)36-28)25-8-7-9-27(20(25)2)37-31(38)21-10-13-23(14-11-21)33(3,4)5/h7-18H,1-6H3,(H,37,38)(H,34,35,36)
InChIKeyGXUGOMFNEKUNNK-UHFFFAOYSA-N
XLogP7.25
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate (CID 90071784) is methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cc3c(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)ncnc3[nH]2)cc1C.
What is the InChIKey of methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate?
The InChIKey is GXUGOMFNEKUNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-19-16-22(12-15-24(19)32(39)40-6)28-17-26-29(34-18-35-30(26)36-28)25-8-7-9-27(20(25)2)37-31(38)21-10-13-23(14-11-21)33(3,4)5/h7-18H,1-6H3,(H,37,38)(H,34,35,36).
What are the key properties of methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate?
methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate has a molecular weight of 532.64 g/mol, XLogP of 7.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate is sourced from PubChem (CID 90071784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).