1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

C24H27N5O3S — CID 137404339

IUPAC1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)c2ccnc(CN(C)C)c2)CCC3)ccn1
InChIInChI=1S/C24H27N5O3S/c1-29(2)15-18-14-19(10-12-25-18)33(31)28-24(30)27-23-20-6-4-5-16(20)7-8-21(23)17-9-11-26-22(13-17)32-3/h7-14H,4-6,15H2,1-3H3,(H2,27,28,30)
InChIKeyWXNWXMUQMGZNOU-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.55
Rot. Bonds7

About 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 137404339) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID137404339
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)c2ccnc(CN(C)C)c2)CCC3)ccn1
InChIInChI=1S/C24H27N5O3S/c1-29(2)15-18-14-19(10-12-25-18)33(31)28-24(30)27-23-20-6-4-5-16(20)7-8-21(23)17-9-11-26-22(13-17)32-3/h7-14H,4-6,15H2,1-3H3,(H2,27,28,30)
InChIKeyWXNWXMUQMGZNOU-UHFFFAOYSA-N
XLogP3.55
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (CID 137404339) is 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)c2ccnc(CN(C)C)c2)CCC3)ccn1.
What is the InChIKey of 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is WXNWXMUQMGZNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-29(2)15-18-14-19(10-12-25-18)33(31)28-24(30)27-23-20-6-4-5-16(20)7-8-21(23)17-9-11-26-22(13-17)32-3/h7-14H,4-6,15H2,1-3H3,(H2,27,28,30).
What are the key properties of 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 465.58 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfinyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 137404339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).