tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C28H31FN4O2 — CID 118413347

IUPACtert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(-c3ccc(CNc4ccc(C(C)(C)C)cc4)c(F)c3)ncnc2[nH]1
InChIInChI=1S/C28H31FN4O2/c1-27(2,3)19-9-11-20(12-10-19)30-15-18-8-7-17(13-22(18)29)24-21-14-23(26(34)35-28(4,5)6)33-25(21)32-16-31-24/h7-14,16,30H,15H2,1-6H3,(H,31,32,33)
InChIKeyYPBJJRQZMKCMRV-UHFFFAOYSA-N
MW474.58 g/mol
LogP6.63
Rot. Bonds5

About tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118413347) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID118413347
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Nametert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(-c3ccc(CNc4ccc(C(C)(C)C)cc4)c(F)c3)ncnc2[nH]1
InChIInChI=1S/C28H31FN4O2/c1-27(2,3)19-9-11-20(12-10-19)30-15-18-8-7-17(13-22(18)29)24-21-14-23(26(34)35-28(4,5)6)33-25(21)32-16-31-24/h7-14,16,30H,15H2,1-6H3,(H,31,32,33)
InChIKeyYPBJJRQZMKCMRV-UHFFFAOYSA-N
XLogP6.63
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 74221489
ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate
CID 160539176
4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 169203987
4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 118139180
4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 82375437
tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate
CID 123555753
4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid
CID 134308873
tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 137278556
4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide
CID 121250000
5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide
CID 118139094
tert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate
CID 166117690
ethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 59151348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 118413347) is tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)c1cc2c(-c3ccc(CNc4ccc(C(C)(C)C)cc4)c(F)c3)ncnc2[nH]1.
What is the InChIKey of tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YPBJJRQZMKCMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-27(2,3)19-9-11-20(12-10-19)30-15-18-8-7-17(13-22(18)29)24-21-14-23(26(34)35-28(4,5)6)33-25(21)32-16-31-24/h7-14,16,30H,15H2,1-6H3,(H,31,32,33).
What are the key properties of tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118413347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).