2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C25H29N7O5S — CID 73039320

IUPAC2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)CCNC(=O)c1cc2c(C(=NOCCN3CCCC3=O)c3ccc4c(c3)OCO4)nc(N)nc2s1
InChIInChI=1S/C25H29N7O5S/c1-31(2)9-7-27-23(34)19-13-16-22(28-25(26)29-24(16)38-19)21(15-5-6-17-18(12-15)36-14-35-17)30-37-11-10-32-8-3-4-20(32)33/h5-6,12-13H,3-4,7-11,14H2,1-2H3,(H,27,34)(H2,26,28,29)
InChIKeySSZPMZDDMBFWFR-UHFFFAOYSA-N
MW539.62 g/mol
LogP1.68
Rot. Bonds10

About 2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 73039320) has the molecular formula C25H29N7O5S and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID73039320
Molecular FormulaC25H29N7O5S
Molecular Weight539.62 g/mol
Exact Mass539.20
IUPAC Name2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)CCNC(=O)c1cc2c(C(=NOCCN3CCCC3=O)c3ccc4c(c3)OCO4)nc(N)nc2s1
InChIInChI=1S/C25H29N7O5S/c1-31(2)9-7-27-23(34)19-13-16-22(28-25(26)29-24(16)38-19)21(15-5-6-17-18(12-15)36-14-35-17)30-37-11-10-32-8-3-4-20(32)33/h5-6,12-13H,3-4,7-11,14H2,1-2H3,(H,27,34)(H2,26,28,29)
InChIKeySSZPMZDDMBFWFR-UHFFFAOYSA-N
XLogP1.68
TPSA144.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 73039320) is 2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is CN(C)CCNC(=O)c1cc2c(C(=NOCCN3CCCC3=O)c3ccc4c(c3)OCO4)nc(N)nc2s1.
What is the InChIKey of 2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SSZPMZDDMBFWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5S/c1-31(2)9-7-27-23(34)19-13-16-22(28-25(26)29-24(16)38-19)21(15-5-6-17-18(12-15)36-14-35-17)30-37-11-10-32-8-3-4-20(32)33/h5-6,12-13H,3-4,7-11,14H2,1-2H3,(H,27,34)(H2,26,28,29).
What are the key properties of 2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 73039320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).