tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate

C31H36N4O4 — CID 144862993

IUPACtert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCCCOCCCC(=O)c1ccc(-c2cc3c(-c4ccc(CNC(=O)OC(C)(C)C)cc4)ncnc3[nH]2)cc1
InChIInChI=1S/C31H36N4O4/c1-5-16-38-17-6-7-27(36)23-14-12-22(13-15-23)26-18-25-28(33-20-34-29(25)35-26)24-10-8-21(9-11-24)19-32-30(37)39-31(2,3)4/h8-15,18,20H,5-7,16-17,19H2,1-4H3,(H,32,37)(H,33,34,35)
InChIKeyBKMMUAFYQADZRO-UHFFFAOYSA-N
MW528.65 g/mol
LogP6.71
Rot. Bonds11

About tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate (PubChem CID 144862993) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate
PubChem CID144862993
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Nametert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCCCOCCCC(=O)c1ccc(-c2cc3c(-c4ccc(CNC(=O)OC(C)(C)C)cc4)ncnc3[nH]2)cc1
InChIInChI=1S/C31H36N4O4/c1-5-16-38-17-6-7-27(36)23-14-12-22(13-15-23)26-18-25-28(33-20-34-29(25)35-26)24-10-8-21(9-11-24)19-32-30(37)39-31(2,3)4/h8-15,18,20H,5-7,16-17,19H2,1-4H3,(H,32,37)(H,33,34,35)
InChIKeyBKMMUAFYQADZRO-UHFFFAOYSA-N
XLogP6.71
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;methyl 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate;methyl 4-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 158041126
4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
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tert-butyl N-[3-oxo-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]propyl]carbamate
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tert-butyl N-[[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]methyl]carbamate
CID 121449320
tert-butyl N-[4-(6-amino-3-pyridinyl)-4-oxobutyl]carbamate
CID 102539652
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
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tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate
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tert-butyl N-[[4-(3-methoxy-2-pyridinyl)phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate (CID 144862993) is tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate is CCCOCCCC(=O)c1ccc(-c2cc3c(-c4ccc(CNC(=O)OC(C)(C)C)cc4)ncnc3[nH]2)cc1.
What is the InChIKey of tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is BKMMUAFYQADZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-5-16-38-17-6-7-27(36)23-14-12-22(13-15-23)26-18-25-28(33-20-34-29(25)35-26)24-10-8-21(9-11-24)19-32-30(37)39-31(2,3)4/h8-15,18,20H,5-7,16-17,19H2,1-4H3,(H,32,37)(H,33,34,35).
What are the key properties of tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 528.65 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 144862993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).