2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

C21H27N7O2S — CID 11604628

IUPAC2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(/C(=N\OCCN(CC)CC)c3ccncc3)nc(N)nc2s1
InChIInChI=1S/C21H27N7O2S/c1-4-24-19(29)16-13-15-18(25-21(22)26-20(15)31-16)17(14-7-9-23-10-8-14)27-30-12-11-28(5-2)6-3/h7-10,13H,4-6,11-12H2,1-3H3,(H,24,29)(H2,22,25,26)/b27-17-
InChIKeyWBPHOARZFRHAPP-PKAZHMFMSA-N
MW441.56 g/mol
LogP2.53
Rot. Bonds10

About 2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11604628) has the molecular formula C21H27N7O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11604628
Molecular FormulaC21H27N7O2S
Molecular Weight441.56 g/mol
Exact Mass441.19
IUPAC Name2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(/C(=N\OCCN(CC)CC)c3ccncc3)nc(N)nc2s1
InChIInChI=1S/C21H27N7O2S/c1-4-24-19(29)16-13-15-18(25-21(22)26-20(15)31-16)17(14-7-9-23-10-8-14)27-30-12-11-28(5-2)6-3/h7-10,13H,4-6,11-12H2,1-3H3,(H,24,29)(H2,22,25,26)/b27-17-
InChIKeyWBPHOARZFRHAPP-PKAZHMFMSA-N
XLogP2.53
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 11604628) is 2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide is CCNC(=O)c1cc2c(/C(=N\OCCN(CC)CC)c3ccncc3)nc(N)nc2s1.
What is the InChIKey of 2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WBPHOARZFRHAPP-PKAZHMFMSA-N. The full InChI is InChI=1S/C21H27N7O2S/c1-4-24-19(29)16-13-15-18(25-21(22)26-20(15)31-16)17(14-7-9-23-10-8-14)27-30-12-11-28(5-2)6-3/h7-10,13H,4-6,11-12H2,1-3H3,(H,24,29)(H2,22,25,26)/b27-17-.
What are the key properties of 2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11604628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).