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

C25H24N6O3S — CID 68597350

IUPAC4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCC(C)(C)O)cc3)c2C#N)ccn1
InChIInChI=1S/C25H24N6O3S/c1-25(2,33)14-34-17-6-4-16(5-7-17)21-18(11-26)22(28)31-24(19(21)12-27)35-13-15-8-9-30-20(10-15)23(32)29-3/h4-10,33H,13-14H2,1-3H3,(H2,28,31)(H,29,32)
InChIKeyXQOOPCOOQAMMQP-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.27
Rot. Bonds8

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

4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68597350) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID68597350
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCC(C)(C)O)cc3)c2C#N)ccn1
InChIInChI=1S/C25H24N6O3S/c1-25(2,33)14-34-17-6-4-16(5-7-17)21-18(11-26)22(28)31-24(19(21)12-27)35-13-15-8-9-30-20(10-15)23(32)29-3/h4-10,33H,13-14H2,1-3H3,(H2,28,31)(H,29,32)
InChIKeyXQOOPCOOQAMMQP-UHFFFAOYSA-N
XLogP3.27
TPSA157.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
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-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68597350) is 4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCC(C)(C)O)cc3)c2C#N)ccn1.
What is the InChIKey of 4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is XQOOPCOOQAMMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-25(2,33)14-34-17-6-4-16(5-7-17)21-18(11-26)22(28)31-24(19(21)12-27)35-13-15-8-9-30-20(10-15)23(32)29-3/h4-10,33H,13-14H2,1-3H3,(H2,28,31)(H,29,32).
What are the key properties of 4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 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-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68597350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).