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

C24H32N6O3 — CID 70914877

IUPACtert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(Nc2ncnc3[nH]cc(CN4CCC(NC(=O)OC(C)(C)C)CC4)c23)cc1
InChIInChI=1S/C24H32N6O3/c1-24(2,3)33-23(31)29-18-9-11-30(12-10-18)14-16-13-25-21-20(16)22(27-15-26-21)28-17-5-7-19(32-4)8-6-17/h5-8,13,15,18H,9-12,14H2,1-4H3,(H,29,31)(H2,25,26,27,28)
InChIKeyNLAAODLSPFMXAU-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.20
Rot. Bonds6

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

tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 70914877) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
PubChem CID70914877
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Nametert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(Nc2ncnc3[nH]cc(CN4CCC(NC(=O)OC(C)(C)C)CC4)c23)cc1
InChIInChI=1S/C24H32N6O3/c1-24(2,3)33-23(31)29-18-9-11-30(12-10-18)14-16-13-25-21-20(16)22(27-15-26-21)28-17-5-7-19(32-4)8-6-17/h5-8,13,15,18H,9-12,14H2,1-4H3,(H,29,31)(H2,25,26,27,28)
InChIKeyNLAAODLSPFMXAU-UHFFFAOYSA-N
XLogP4.20
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 67957205
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-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]carbamate
CID 60512700
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-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate
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tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
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-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 162655259
tert-butyl N-[1-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]carbamate
CID 60512394
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
CID 146249275

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate (CID 70914877) is tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate is COc1ccc(Nc2ncnc3[nH]cc(CN4CCC(NC(=O)OC(C)(C)C)CC4)c23)cc1.
What is the InChIKey of tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is NLAAODLSPFMXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-24(2,3)33-23(31)29-18-9-11-30(12-10-18)14-16-13-25-21-20(16)22(27-15-26-21)28-17-5-7-19(32-4)8-6-17/h5-8,13,15,18H,9-12,14H2,1-4H3,(H,29,31)(H2,25,26,27,28).
What are the key properties of tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 452.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 70914877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).