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

C25H30N6O2 — CID 88531801

IUPACtert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESC#Cc1cccc(Nc2ncnc3[nH]cc(CN4CCC(NC(=O)OC(C)(C)C)CC4)c23)c1
InChIInChI=1S/C25H30N6O2/c1-5-17-7-6-8-20(13-17)29-23-21-18(14-26-22(21)27-16-28-23)15-31-11-9-19(10-12-31)30-24(32)33-25(2,3)4/h1,6-8,13-14,16,19H,9-12,15H2,2-4H3,(H,30,32)(H2,26,27,28,29)
InChIKeyNXGZQWQNQYILIK-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.17
Rot. Bonds5

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

tert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 88531801) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
PubChem CID88531801
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Nametert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESC#Cc1cccc(Nc2ncnc3[nH]cc(CN4CCC(NC(=O)OC(C)(C)C)CC4)c23)c1
InChIInChI=1S/C25H30N6O2/c1-5-17-7-6-8-20(13-17)29-23-21-18(14-26-22(21)27-16-28-23)15-31-11-9-19(10-12-31)30-24(32)33-25(2,3)4/h1,6-8,13-14,16,19H,9-12,15H2,2-4H3,(H,30,32)(H2,26,27,28,29)
InChIKeyNXGZQWQNQYILIK-UHFFFAOYSA-N
XLogP4.17
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 88536056
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-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 67957205
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 88531688
tert-butyl N-[1-[[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate
CID 67957324
3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate
CID 87617349
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
CID 58147868
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
5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 18473286

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate (CID 88531801) is tert-butyl N-[1-[[4-(3-ethynylanilino)-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-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate is C#Cc1cccc(Nc2ncnc3[nH]cc(CN4CCC(NC(=O)OC(C)(C)C)CC4)c23)c1.
What is the InChIKey of tert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is NXGZQWQNQYILIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-5-17-7-6-8-20(13-17)29-23-21-18(14-26-22(21)27-16-28-23)15-31-11-9-19(10-12-31)30-24(32)33-25(2,3)4/h1,6-8,13-14,16,19H,9-12,15H2,2-4H3,(H,30,32)(H2,26,27,28,29).
What are the key properties of tert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 446.56 g/mol, XLogP of 4.17, 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-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 88531801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).