4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

C23H21N7O2S — CID 56593480

IUPAC4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCCN)cc3)c2C#N)ccn1
InChIInChI=1S/C23H21N7O2S/c1-28-22(31)19-10-14(6-8-29-19)13-33-23-18(12-26)20(17(11-25)21(27)30-23)15-2-4-16(5-3-15)32-9-7-24/h2-6,8,10H,7,9,13,24H2,1H3,(H2,27,30)(H,28,31)
InChIKeyDDUQXIITCCDRIF-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.46
Rot. Bonds8

About 4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 56593480) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is 4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID56593480
Molecular FormulaC23H21N7O2S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCCN)cc3)c2C#N)ccn1
InChIInChI=1S/C23H21N7O2S/c1-28-22(31)19-10-14(6-8-29-19)13-33-23-18(12-26)20(17(11-25)21(27)30-23)15-2-4-16(5-3-15)32-9-7-24/h2-6,8,10H,7,9,13,24H2,1H3,(H2,27,30)(H,28,31)
InChIKeyDDUQXIITCCDRIF-UHFFFAOYSA-N
XLogP2.46
TPSA163.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 56593480) is 4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCCN)cc3)c2C#N)ccn1.
What is the InChIKey of 4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is DDUQXIITCCDRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S/c1-28-22(31)19-10-14(6-8-29-19)13-33-23-18(12-26)20(17(11-25)21(27)30-23)15-2-4-16(5-3-15)32-9-7-24/h2-6,8,10H,7,9,13,24H2,1H3,(H2,27,30)(H,28,31).
What are the key properties of 4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-4-[4-(2-aminoethoxy)phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 56593480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).