tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate

C25H40N6O4 — CID 162655259

IUPACtert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCCCCCCCC(=O)Nc1nc2[nH]cc(CN3CCC(NC(=O)OC(C)(C)C)CC3)c2c(=O)[nH]1
InChIInChI=1S/C25H40N6O4/c1-5-6-7-8-9-10-19(32)28-23-29-21-20(22(33)30-23)17(15-26-21)16-31-13-11-18(12-14-31)27-24(34)35-25(2,3)4/h15,18H,5-14,16H2,1-4H3,(H,27,34)(H3,26,28,29,30,32,33)
InChIKeyUCNOUSGNFVMYHS-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.04
Rot. Bonds10

About tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 162655259) has the molecular formula C25H40N6O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
PubChem CID162655259
Molecular FormulaC25H40N6O4
Molecular Weight488.63 g/mol
Exact Mass488.31
IUPAC Nametert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCCCCCCCC(=O)Nc1nc2[nH]cc(CN3CCC(NC(=O)OC(C)(C)C)CC3)c2c(=O)[nH]1
InChIInChI=1S/C25H40N6O4/c1-5-6-7-8-9-10-19(32)28-23-29-21-20(22(33)30-23)17(15-26-21)16-31-13-11-18(12-14-31)27-24(34)35-25(2,3)4/h15,18H,5-14,16H2,1-4H3,(H,27,34)(H3,26,28,29,30,32,33)
InChIKeyUCNOUSGNFVMYHS-UHFFFAOYSA-N
XLogP4.04
TPSA132.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide
CID 162658876
N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide
CID 162656701
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-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 67956788
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CID 88531801
tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
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CID 87256122
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 170453843
tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate (CID 162655259) is tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate is CCCCCCCC(=O)Nc1nc2[nH]cc(CN3CCC(NC(=O)OC(C)(C)C)CC3)c2c(=O)[nH]1.
What is the InChIKey of tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is UCNOUSGNFVMYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O4/c1-5-6-7-8-9-10-19(32)28-23-29-21-20(22(33)30-23)17(15-26-21)16-31-13-11-18(12-14-31)27-24(34)35-25(2,3)4/h15,18H,5-14,16H2,1-4H3,(H,27,34)(H3,26,28,29,30,32,33).
What are the key properties of tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 488.63 g/mol, XLogP of 4.04, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 162655259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).