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

C26H27N7O2S — CID 56592097

IUPAC4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCCN(CC)c1ccc(-c2c(C#N)c(N)nc(SCc3ccnc(C(=O)NC)c3)c2C#N)c(OC)c1
InChIInChI=1S/C26H27N7O2S/c1-5-33(6-2)17-7-8-18(22(12-17)35-4)23-19(13-27)24(29)32-26(20(23)14-28)36-15-16-9-10-31-21(11-16)25(34)30-3/h7-12H,5-6,15H2,1-4H3,(H2,29,32)(H,30,34)
InChIKeyIKYDHWZEGSMGRI-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.98
Rot. Bonds9

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

4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 56592097) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID56592097
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC Name4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCCN(CC)c1ccc(-c2c(C#N)c(N)nc(SCc3ccnc(C(=O)NC)c3)c2C#N)c(OC)c1
InChIInChI=1S/C26H27N7O2S/c1-5-33(6-2)17-7-8-18(22(12-17)35-4)23-19(13-27)24(29)32-26(20(23)14-28)36-15-16-9-10-31-21(11-16)25(34)30-3/h7-12H,5-6,15H2,1-4H3,(H2,29,32)(H,30,34)
InChIKeyIKYDHWZEGSMGRI-UHFFFAOYSA-N
XLogP3.98
TPSA140.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 56592097) is 4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CCN(CC)c1ccc(-c2c(C#N)c(N)nc(SCc3ccnc(C(=O)NC)c3)c2C#N)c(OC)c1.
What is the InChIKey of 4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is IKYDHWZEGSMGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-5-33(6-2)17-7-8-18(22(12-17)35-4)23-19(13-27)24(29)32-26(20(23)14-28)36-15-16-9-10-31-21(11-16)25(34)30-3/h7-12H,5-6,15H2,1-4H3,(H2,29,32)(H,30,34).
What are the key properties of 4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-3,5-dicyano-4-[4-(diethylamino)-2-methoxyphenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 56592097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).