1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea

C24H28FN7O4S — CID 146611123

IUPAC1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1ccc(OCCN(C)C)nc1S(N)(=O)=NC(=O)Nc1c(-c2ncc(F)cn2)ccc2c1CCC2
InChIInChI=1S/C24H28FN7O4S/c1-32(2)11-12-36-20-10-9-19(35-3)23(29-20)37(26,34)31-24(33)30-21-17-6-4-5-15(17)7-8-18(21)22-27-13-16(25)14-28-22/h7-10,13-14H,4-6,11-12H2,1-3H3,(H3,26,30,31,33,34)
InChIKeyBSIZYEJPRKCRFW-UHFFFAOYSA-N
MW529.60 g/mol
LogP3.05
Rot. Bonds8

About 1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea

1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 146611123) has the molecular formula C24H28FN7O4S and a molecular weight of 529.60 g/mol. Its IUPAC name is 1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID146611123
Molecular FormulaC24H28FN7O4S
Molecular Weight529.60 g/mol
Exact Mass529.19
IUPAC Name1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1ccc(OCCN(C)C)nc1S(N)(=O)=NC(=O)Nc1c(-c2ncc(F)cn2)ccc2c1CCC2
InChIInChI=1S/C24H28FN7O4S/c1-32(2)11-12-36-20-10-9-19(35-3)23(29-20)37(26,34)31-24(33)30-21-17-6-4-5-15(17)7-8-18(21)22-27-13-16(25)14-28-22/h7-10,13-14H,4-6,11-12H2,1-3H3,(H3,26,30,31,33,34)
InChIKeyBSIZYEJPRKCRFW-UHFFFAOYSA-N
XLogP3.05
TPSA144.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea (CID 146611123) is 1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea is COc1ccc(OCCN(C)C)nc1S(N)(=O)=NC(=O)Nc1c(-c2ncc(F)cn2)ccc2c1CCC2.
What is the InChIKey of 1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is BSIZYEJPRKCRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O4S/c1-32(2)11-12-36-20-10-9-19(35-3)23(29-20)37(26,34)31-24(33)30-21-17-6-4-5-15(17)7-8-18(21)22-27-13-16(25)14-28-22/h7-10,13-14H,4-6,11-12H2,1-3H3,(H3,26,30,31,33,34).
What are the key properties of 1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea?
1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 529.60 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 146611123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).