4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

C29H33FN6O2 — CID 74221489

IUPAC4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)CCNC(=O)c1cc2c(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)c(F)c3)ncnc2[nH]1
InChIInChI=1S/C29H33FN6O2/c1-29(2,3)21-10-8-18(9-11-21)27(37)32-16-20-7-6-19(14-23(20)30)25-22-15-24(35-26(22)34-17-33-25)28(38)31-12-13-36(4)5/h6-11,14-15,17H,12-13,16H2,1-5H3,(H,31,38)(H,32,37)(H,33,34,35)
InChIKeySUSARNLZLHCBNH-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.28
Rot. Bonds8

About 4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 74221489) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID74221489
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC Name4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)CCNC(=O)c1cc2c(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)c(F)c3)ncnc2[nH]1
InChIInChI=1S/C29H33FN6O2/c1-29(2,3)21-10-8-18(9-11-21)27(37)32-16-20-7-6-19(14-23(20)30)25-22-15-24(35-26(22)34-17-33-25)28(38)31-12-13-36(4)5/h6-11,14-15,17H,12-13,16H2,1-5H3,(H,31,38)(H,32,37)(H,33,34,35)
InChIKeySUSARNLZLHCBNH-UHFFFAOYSA-N
XLogP4.28
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 74221489) is 4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)CCNC(=O)c1cc2c(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)c(F)c3)ncnc2[nH]1.
What is the InChIKey of 4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SUSARNLZLHCBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-29(2,3)21-10-8-18(9-11-21)27(37)32-16-20-7-6-19(14-23(20)30)25-22-15-24(35-26(22)34-17-33-25)28(38)31-12-13-36(4)5/h6-11,14-15,17H,12-13,16H2,1-5H3,(H,31,38)(H,32,37)(H,33,34,35).
What are the key properties of 4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 74221489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).