[7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate

C27H32F3N7O5 — CID 146347881

IUPAC[7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)C=CCCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3ncnc(CCC(F)(F)F)c3[nH]2)c1=O
InChIInChI=1S/C27H32F3N7O5/c1-35(2)22(38)10-6-5-9-21(42-26(41)36(3)4)24(39)34-19-8-7-13-37(25(19)40)15-17-14-20-23(33-17)18(31-16-32-20)11-12-27(28,29)30/h6-8,10,13-14,16,21,33H,5,9,11-12,15H2,1-4H3,(H,34,39)
InChIKeyVNHGERKWVFOMCB-UHFFFAOYSA-N
MW591.59 g/mol
LogP3.09
Rot. Bonds11

About [7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate

[7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347881) has the molecular formula C27H32F3N7O5 and a molecular weight of 591.59 g/mol. Its IUPAC name is [7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146347881
Molecular FormulaC27H32F3N7O5
Molecular Weight591.59 g/mol
Exact Mass591.24
IUPAC Name[7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)C=CCCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3ncnc(CCC(F)(F)F)c3[nH]2)c1=O
InChIInChI=1S/C27H32F3N7O5/c1-35(2)22(38)10-6-5-9-21(42-26(41)36(3)4)24(39)34-19-8-7-13-37(25(19)40)15-17-14-20-23(33-17)18(31-16-32-20)11-12-27(28,29)30/h6-8,10,13-14,16,21,33H,5,9,11-12,15H2,1-4H3,(H,34,39)
InChIKeyVNHGERKWVFOMCB-UHFFFAOYSA-N
XLogP3.09
TPSA142.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347881) is [7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)C=CCCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3ncnc(CCC(F)(F)F)c3[nH]2)c1=O.
What is the InChIKey of [7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is VNHGERKWVFOMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O5/c1-35(2)22(38)10-6-5-9-21(42-26(41)36(3)4)24(39)34-19-8-7-13-37(25(19)40)15-17-14-20-23(33-17)18(31-16-32-20)11-12-27(28,29)30/h6-8,10,13-14,16,21,33H,5,9,11-12,15H2,1-4H3,(H,34,39).
What are the key properties of [7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate?
[7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 591.59 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146347881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).