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

C24H22N6O2S — CID 68611206

IUPAC4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCCCOc1cccc(-c2c(C#N)c(N)nc(SCc3ccnc(C(=O)NC)c3)c2C#N)c1
InChIInChI=1S/C24H22N6O2S/c1-3-9-32-17-6-4-5-16(11-17)21-18(12-25)22(27)30-24(19(21)13-26)33-14-15-7-8-29-20(10-15)23(31)28-2/h4-8,10-11H,3,9,14H2,1-2H3,(H2,27,30)(H,28,31)
InChIKeyURQAZXHQWHGMEP-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.91
Rot. Bonds8

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

4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68611206) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID68611206
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCCCOc1cccc(-c2c(C#N)c(N)nc(SCc3ccnc(C(=O)NC)c3)c2C#N)c1
InChIInChI=1S/C24H22N6O2S/c1-3-9-32-17-6-4-5-16(11-17)21-18(12-25)22(27)30-24(19(21)13-26)33-14-15-7-8-29-20(10-15)23(31)28-2/h4-8,10-11H,3,9,14H2,1-2H3,(H2,27,30)(H,28,31)
InChIKeyURQAZXHQWHGMEP-UHFFFAOYSA-N
XLogP3.91
TPSA137.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68611206) is 4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CCCOc1cccc(-c2c(C#N)c(N)nc(SCc3ccnc(C(=O)NC)c3)c2C#N)c1.
What is the InChIKey of 4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is URQAZXHQWHGMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-3-9-32-17-6-4-5-16(11-17)21-18(12-25)22(27)30-24(19(21)13-26)33-14-15-7-8-29-20(10-15)23(31)28-2/h4-8,10-11H,3,9,14H2,1-2H3,(H2,27,30)(H,28,31).
What are the key properties of 4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 458.55 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-3,5-dicyano-4-(3-propoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68611206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).