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

C23H27F3N6O2 — CID 67956788

IUPACtert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2c[nH]c3ncnc(Nc4cc(F)c(F)c(F)c4)c23)CC1
InChIInChI=1S/C23H27F3N6O2/c1-23(2,3)34-22(33)31-14-4-6-32(7-5-14)11-13-10-27-20-18(13)21(29-12-28-20)30-15-8-16(24)19(26)17(25)9-15/h8-10,12,14H,4-7,11H2,1-3H3,(H,31,33)(H2,27,28,29,30)
InChIKeySMNXYHUBVAVHJN-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.61
Rot. Bonds5

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

tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 67956788) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
PubChem CID67956788
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Nametert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2c[nH]c3ncnc(Nc4cc(F)c(F)c(F)c4)c23)CC1
InChIInChI=1S/C23H27F3N6O2/c1-23(2,3)34-22(33)31-14-4-6-32(7-5-14)11-13-10-27-20-18(13)21(29-12-28-20)30-15-8-16(24)19(26)17(25)9-15/h8-10,12,14H,4-7,11H2,1-3H3,(H,31,33)(H2,27,28,29,30)
InChIKeySMNXYHUBVAVHJN-UHFFFAOYSA-N
XLogP4.61
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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-(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-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
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-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 159257289
tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 162655259
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 88536056

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate (CID 67956788) is tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2c[nH]c3ncnc(Nc4cc(F)c(F)c(F)c4)c23)CC1.
What is the InChIKey of tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is SMNXYHUBVAVHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c1-23(2,3)34-22(33)31-14-4-6-32(7-5-14)11-13-10-27-20-18(13)21(29-12-28-20)30-15-8-16(24)19(26)17(25)9-15/h8-10,12,14H,4-7,11H2,1-3H3,(H,31,33)(H2,27,28,29,30).
What are the key properties of tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 476.50 g/mol, XLogP of 4.61, 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-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67956788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).