tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate

C23H28ClFN6O2 — CID 67957205

IUPACtert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2c[nH]c3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIInChI=1S/C23H28ClFN6O2/c1-23(2,3)33-22(32)30-15-6-8-31(9-7-15)12-14-11-26-20-19(14)21(28-13-27-20)29-16-4-5-18(25)17(24)10-16/h4-5,10-11,13,15H,6-9,12H2,1-3H3,(H,30,32)(H2,26,27,28,29)
InChIKeyOELUJPJMUMHOBX-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 67957205) has the molecular formula C23H28ClFN6O2 and a molecular weight of 474.97 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
PubChem CID67957205
Molecular FormulaC23H28ClFN6O2
Molecular Weight474.97 g/mol
Exact Mass474.19
IUPAC Nametert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2c[nH]c3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIInChI=1S/C23H28ClFN6O2/c1-23(2,3)33-22(32)30-15-6-8-31(9-7-15)12-14-11-26-20-19(14)21(28-13-27-20)29-16-4-5-18(25)17(24)10-16/h4-5,10-11,13,15H,6-9,12H2,1-3H3,(H,30,32)(H2,26,27,28,29)
InChIKeyOELUJPJMUMHOBX-UHFFFAOYSA-N
XLogP4.98
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 67956788
tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 70914877
tert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 88531801
tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate
CID 67957324
tert-butyl N-[(3S,4S)-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3-methylpiperidin-4-yl]carbamate;methanesulfonic acid
CID 88531587
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 11635237
tert-butyl N-[1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate
CID 60512447
4-(3-chloro-4-fluoroanilino)-N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434015
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate (CID 67957205) is tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2c[nH]c3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1.
What is the InChIKey of tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is OELUJPJMUMHOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN6O2/c1-23(2,3)33-22(32)30-15-6-8-31(9-7-15)12-14-11-26-20-19(14)21(28-13-27-20)29-16-4-5-18(25)17(24)10-16/h4-5,10-11,13,15H,6-9,12H2,1-3H3,(H,30,32)(H2,26,27,28,29).
What are the key properties of tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 474.97 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67957205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).